JAZL/ChemGist-CHON huggingface dataset:
Compound: 78033-08-6
SMILES: O=c1n(c2nc(COC)[nH]c2c(n1C)=O)CC(C)C
InChIKey: NBLBCGUCPBXKOV-UHFFFAOYSA-N
Synonyms: 78033-08-6, MMPX, 8-methoxymethyl-3-isobutyl-1-methylxanthine, MI-methylxanthine, 8MM-IBMX, 67FPZ87JKY, DTXSID30228679, 1H-Purine-2,6-dione, 3,7-dihydro-8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-, 8-MMX, RefChem:107248, DTXCID30151170, 8-Methoxymethyl-IBMX, 3-Isobutyl-8-(methoxymethyl)-1-methyl-1H-purine-2,6(3H,7H)-dione, 8-Methoxymethyl-isobutyryl-1-methylxanthine, 8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione, 8-methoxymethyl-1-methyl-3-(2-methylpropyl) xanthine, CHEMBL307639, 3,7-Dihydro-8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-1H-purine-2,6-dione, SR-01000075985, Tocris-0552, 8-Methoxym ethyl-IBMX, Lopac-M-2547, UNII-67FPZ87JKY, Lopac0_000764, BSPBio_001462, KBioGR_000182, KBioSS_000182, MLS002153423, SCHEMBL782824, orb1704352, SCHEMBL9927457, CHEBI:92940, EX-A7844N, KBio2_000182, KBio2_002750, KBio2_005318, KBio3_000363, KBio3_000364, Bio2_000182, Bio2_000662, HMS1361J04, HMS1791J04, HMS1989J04, HMS2230A04, HMS3262I10, HMS3266K14, HMS3373L09, HMS3402J04, HMS3411E06, HMS3675E06, Tox21_500764, BDBM50059035, HSCI1_000291, AKOS016001307, AKOS024458560, CCG-204849, FM25310, LP00764, SDCCGSBI-0050742.P002, IDI1_033932, NCGC00015658-01, NCGC00015658-02, NCGC00015658-03, NCGC00015658-04, NCGC00015658-05, NCGC00015658-06, NCGC00015658-07, NCGC00015658-08, NCGC00015658-11, NCGC00024647-01, NCGC00024647-02, NCGC00024647-03, NCGC00024647-04, NCGC00024647-05, NCGC00261449-01, MS-33346, SMR001230798, DB-056279, HY-100990, CS-0020670, EU-0100764, M 2547, 1-METHYL-3-ISOBUTYL-8-METHOXYMETHYLXANTHINE, SR-01000075985-1, SR-01000075985-3, 8-Methoxymethyl-3-isobutyl-1-methylxanthine, >=98%, BRD-K53878242-001-02-4, BRD-K56077740-001-03-5, BRD-K56077740-001-09-2, Q15634072, 8-Methoxymethyl-1-Methyl-1-3-(2-Methylpropyl)Xanthine, 3-isobutyl-8-(methoxymethyl)-1-methyl-7H-purine-2,6-dione, 3-Isobutyl-8-methoxymethyl-1-methyl-3,7-dihydro-purine-2,6-dione, 3-Isobutyl-8-methoxymethyl-1-methyl-3,9-dihydro-purine-2,6-dione, 8-Methoxymethyl-3-isobutyl-1-methylxanthine - CAS 78033-08-6, 3,9-DIHYDRO-8-(METHOXYMETHYL)-1-METHYL-3-(2-METHYLPROPYL)-1H-PURINE-2,6-DIONE, 8-(Methoxymethyl)-1-methyl-3-(2-methylpropyl)-3,7-dihydro-1H-purine-2,6-dione
Theoretical properties:
molecular_formula: C12H18N4O3
molecular_weight: 266.30 g/mol
exact_mass: 266.13789045 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 19
topological_polar_surface_area: 78.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione is an oxopurine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 8-Methoxymethyl-3-isobutyl-1-methylxanthine (MMPX) is a phosphodiesterase inhibitor.
Compound: 60196-90-9
SMILES: NC(C12CC3CC(C1)CC(C2)C3)CC
InChIKey: RKPSOUZGYPZAHW-UHFFFAOYSA-N
Synonyms: 60196-90-9, Adapromine, RefChem:915136, 1-(1-adamantyl)propan-1-amine, 1-(adamantan-1-yl)propan-1-amine, 1-Adamantan-1-yl-propylamine, MFCD01838799, 1-(1-Adamantyl)-1-propanamine, 1-adamantanylpropylamine, 1-((3r,5r,7r)-adamantan-1-yl)propan-1-amine, Adapromin, TimTec1_005648, Oprea1_839342, [1-(1-adamantyl)propyl]amine, SCHEMBL3513681, Tricyclo[3.3.1.13,7]decane-1-methanamine,a-ethyl-, 1-(tricyclo[3.3.1.1~3,7~]dec-1-yl)propan-1-amine, SCHEMBL21712133, Propanamine, 1-(1-adamantyl)-, DTXSID70975615, RKPSOUZGYPZAHW-UHFFFAOYSA-N, HMS1550A16, 1-(1-Adamantyl)-1-propanamine #, ALBB-001481, SBB001834, STK301795, AKOS000307998, AKOS006239073, NCGC00173643-01, BS-38342, SY501939, ST4062408, CS-0295822, EU-0052744, EN300-31955, H21520, Q15634070, Z56347591, Tricyclo(3.3.1.1(3,7))decane-1-methaneamine, alpha-ethyl-
Theoretical properties:
molecular_formula: C13H23N
molecular_weight: 193.33 g/mol
exact_mass: 193.183049738 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Adapromine is an antiviral drug of the adamantane group related to amantadine (1-aminoadamantane), rimantadine (1-(1-aminoethyl)adamantane), and memantine (1-amino-3,5-dimethyladamantane) that is marketed in Russia for the treatment and prevention of influenza. It is an alkyl analogue of rimantadine and is similar to rimantadine in its antiviral activity but possesses a broader spectrum of action, being effective against influenza viruses of both type A and B. Strains of type A influenza virus with resistance to adapromine and rimantadine and the related drug deitiforine were encountered in Mongolia and the Soviet Union in the 1980s.
Electroencephalography (EEG) studies of animals suggest that adapromine and related adamantanes including amantadine, bromantane (1-amino-2-bromophenyladamantane), and memantine have psychostimulant-like and possibly antidepressant-like effects, and that these effects may be mediated via catecholaminergic processes. These psychostimulant effects differ qualitatively from those of conventional psychostimulants like amphetamine however, and the adamantane derivatives have been described contrarily as "adaptogens" and as "actoprotectors".
In 2004, it was discovered that amantadine and memantine bind to and act as agonists of the σ1 receptor (Ki = 7.44 μM and 2.60 μM, respectively) and that activation of the σ1 receptor is involved in the dopaminergic effects of amantadine at therapeutically relevant concentrations. These findings might also extend to the other adamantanes such as adapromine, rimantadine, and bromantane and could explain the psychostimulant-like effects of this family of compounds.
SMILES: O(C(c1ccccc1)c2ccccc2)CCN3CCN(C/C=C/c4ccccc4)CC3
InChIKey: XFBDGHFDKJITGC-JLHYYAGUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: mefexamide
SMILES: O=C(NCCN(CC)CC)COc1ccc(OC)cc1
InChIKey: HUNIPYLVUPMFCZ-UHFFFAOYSA-N
Synonyms: mefexamide, 1227-61-8, Timodyne, Mefexadyne, Mexephenamide, Mefexamida, Mefexamidum, Acetamide, N-(2-(diethylamino)ethyl)-2-(4-methoxyphenoxy)-, 84FP054Z2Q, N-(2-(Diethylamino)ethyl)-2-(p-methoxyphenoxy)acetamide, acetamide, n-[2-(diethylamino)ethyl]-2-(4-methoxyphenoxy)-, NSC-757827, DTXSID5048475, mefaxamid, mefessamide, RefChem:810849, DTXCID1028449, 214-963-1, N-[2-(diethylamino)ethyl]-2-(4-methoxyphenoxy)acetamide, Mephexamide, Mefaxadyne, MFCD00868092, Mefesamide [DCIT], Mefesamide, Mefexamide [USAN:INN], Mefexamidum [INN-Latin], Mefexamida [INN-Spanish], SMR000685798, ANP 297, EINECS 214-963-1, CAS-3413-64-7, BRN 2219009, Mefexamid, U-25701A, UNII-84FP054Z2Q, 2-(p-Methoxyphenoxy)-N-(2-(diethylamino)ethyl)acetamide, Spectrum_001294, MEFEXAMIDE [MI], MEFEXAMIDE [INN], Mefexamide (USAN/INN), Prestwick0_000215, Prestwick1_000215, Prestwick2_000215, Prestwick3_000215, Spectrum2_001399, Spectrum3_000926, Spectrum4_001025, Spectrum5_001578, MEFEXAMIDE [USAN], MEFEXAMIDE [WHO-DD], BSPBio_000229, KBioGR_001549, KBioSS_001774, MLS000881185, MLS000881195, DivK1c_000745, SCHEMBL126334, SPBio_001418, SPBio_002150, BPBio1_000253, CHEMBL1368380, CHEBI:92373, KBio1_000745, KBio2_001774, KBio2_004342, KBio2_006910, KBio3_001932, HUNIPYLVUPMFCZ-UHFFFAOYSA-N, NINDS_000745, HMS2964H22, ALBB-036239, HY-B0950, ACETAMIDE, N-(2-(DIETHYLAMINO)ETHYL)-2-(p-METHOXYPHENOXY)-, EBC-13760, STK370566, AKOS001033969, NSC 757827, IDI1_000745, NCGC00016626-01, NCGC00016626-02, AS-75629, DA-75396, SBI-0051639.P002, AB00053594, NS00010043, D04894, G78321, AB00053594_13, EN300-6492976, BRD-K20655524-003-04-7, BRD-K20655524-003-07-0, BRD-K20655524-003-12-0, Q15634065, Z31448891
Theoretical properties:
molecular_formula: C15H24N2O3
molecular_weight: 280.36 g/mol
exact_mass: 280.17869263 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 20
topological_polar_surface_area: 50.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 32 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: N-[2-(diethylamino)ethyl]-2-(4-methoxyphenoxy)acetamide is a member of methoxybenzenes.
chembl: MEFEXAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Mefexamide (INN, USAN) (brand names Perneuron, Peroxinorm, Timodyne; developmental code name ANP-297), also known as mefexadyne and mexephenamide, is a central nervous system stimulant that is no longer marketed.
Compound: Leptacline
SMILES: N1(CCCCC1)CC2CCCCC2
InChIKey: SFSYFLJDJQTPNM-UHFFFAOYSA-N
Synonyms: Leptacline, 1-(Cyclohexylmethyl)piperidine, Leptaclina, 5005-72-1, Leptacline [INN:DCF], Leptaclinum, Leptaclinum [INN-Latin], Leptaclina [INN-Spanish], Piperidine, 1-(cyclohexylmethyl)-, Cyclohexane, piperidinomethyl-, UNII-5DXM29256P, BRN 0001653, 5DXM29256P, LEPTACLINE [INN], DTXSID80198196, 5-20-02-00042 (Beilstein Handbook Reference), Leptaclinum (INN-Latin), Leptaclina (INN-Spanish), RefChem:152827, DTXCID10120687, Piperidino-1-(methylcyclohexane), N-hexahydrobenzylpiperidine, N-cyclohexylmethylpiperidine, SCHEMBL509769, SCHEMBL8804357, SCHEMBL9557684, CHEMBL2104354, SCHEMBL10955091, SCHEMBL14661851, SFSYFLJDJQTPNM-UHFFFAOYSA-N, AKOS006242112, HS-5624, SR-01000945178, SR-01000945178-1, Q15634064
Theoretical properties:
molecular_formula: C12H23N
molecular_weight: 181.32 g/mol
exact_mass: 181.183049738 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LEPTACLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Leptacline (INN; developmental code name SD 210-32) is a drug described as a respiratory stimulant that was never marketed. It has a similar chemical structure to various piperidine and piperazine psychostimulants.
Compound: 2-methyl-3-phenylpiperidine
SMILES: N1C(C(c2ccccc2)CCC1)C
InChIKey: KSUHZKBRVSSLDY-UHFFFAOYSA-N
Synonyms: 2-methyl-3-phenylpiperidine, 70769-67-4, Piperidine, 2-methyl-3-phenyl-, 2-methyl-3-phenyl-piperidine, 2-methyl-3-phenyl piperidine, SCHEMBL9673258, KSUHZKBRVSSLDY-UHFFFAOYSA-N, DTXSID101045747, EN300-1477316, Q15634062
Theoretical properties:
molecular_formula: C12H17N
molecular_weight: 175.27 g/mol
exact_mass: 175.136099547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2-Methyl-3-phenylpiperidine is an intermediate in the preparation of 3-aminopiperidine substance P antagonists.
Compound: 4-Hydroxy-3-methoxymethamphetamine
SMILES: O(c1c(O)ccc(c1)CC(NC)C)C
InChIKey: UVDWYWYWOMOEFX-UHFFFAOYSA-N
Synonyms: 4-Hydroxy-3-methoxymethamphetamine, 117652-28-5, RBY3J6H4JW, 4,3-Hmm, 2-Methoxy-4-(2-(methylamino)propyl)phenol, 3-methoxy-4-hydroxymethamphetamine, Phenol, 2-methoxy-4-(2-(methylamino)propyl)-, 2-methoxy-4-[2-(methylamino)propyl]phenol, DTXSID70922503, HMMA cpd, RefChem:99192, DTXCID70908423, UNII-RBY3J6H4JW, orb2815130, SCHEMBL3900627, UVDWYWYWOMOEFX-UHFFFAOYSA-N, NS00002451, Q15634060
Theoretical properties:
molecular_formula: C11H17NO2
molecular_weight: 195.26 g/mol
exact_mass: 195.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 14
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-Hydroxy-3-methoxymethamphetamine (HMMA) is an active metabolite of 3,4-methylenedioxymethamphetamine (MDMA). It is a slightly more potent stimulant than MDMA in rodents. The drug is substantially less potent than MDMA as a monoamine releasing agent in vitro. Nonetheless, HMMA has been found to induce the release of serotonin, norepinephrine, and dopamine with EC50Tooltip half-maximal effective concentration values of 589 nM, 625 nM, and 607–2884 nM, respectively, and hence acts as a lower-potency serotonin–norepinephrine–dopamine releasing agent (SNDRA). The predicted log P of HMMA is 1.2.
Compound: Benzylfentanyl
SMILES: O=C(N(c1ccccc1)C2CCN(Cc3ccccc3)CC2)CC
InChIKey: POQDXIFVWVZVML-UHFFFAOYSA-N
Synonyms: Benzylfentanyl, 1474-02-8, n-(1-benzylpiperidin-4-yl)-n-phenylpropanamide, 9BV2D1A57H, NSC-73402, DTXSID00163705, R-4129, RefChem:823544, DTXCID9086196, N-(1-Benzyl-4-piperidyl)-N-phenylpropanamide, 216-014-7, Benzyl Fentanyl, N-(1-Benzylpiperidin-4-yl)-N-phenylpropionamide, N-Benzylfentanyl, CHEMBL172155, Propanamide, N-Phenyl-N-(1-benzyl-4-piperidinyl)-, Propanamide, N-phenyl-N-(1-(phenylmethyl)-4-piperidinyl)-, Propanamide, N-phenyl-N-[1-(phenylmethyl)-4-piperidinyl]-, NCGC00247689-01, NSC 73402, UNII-9BV2D1A57H, R 4129, DEA 9818, NSC73402, EINECS 216-014-7, N-(1-benzyl-4-piperidinyl)-N-phenylpropionamide, 1-BENZYL-4-(N-PHENYLPROPIONAMIDO)PIPERIDINE, SCHEMBL6045571, BDBM50590776, AKOS015917921, CCG-279476, DB09182, FENTANYL IMPURITY K [EP IMPURITY], N-(1-benzyl-4-piperidinyl)propionanilide, DB-012482, NS00015378, FENTANYL CITRATE IMPURITY H [EP IMPURITY], N-(1-Benzyl-4-piperidinyl)-N-phenylpropanamide #, Q15634056
Theoretical properties:
molecular_formula: C21H26N2O
molecular_weight: 322.4 g/mol
exact_mass: 322.204513457 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 24
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Benzylfentanyl (R-4129) is a fentanyl analog. It was temporarily placed in the US Schedule I by emergency scheduling in 1985 due to concerns about its potential for abuse as a designer drug, but this placement was allowed to expire and benzylfentanyl was formally removed from controlled substance listing in 2010, after the DEA's testing determined it to be "essentially inactive" as an opioid. It was added as a List I precursor instead in 2020 after it was determined that it was being used in fentanyl manufacture, which was previously thought to be beyond the technical capability of illicit labs. Benzylfentanyl has a Ki of 213 nM at the mu opioid receptor, binding around ⁠1/200⁠ as strong as fentanyl itself, though it is still slightly more potent than codeine.
Compound: Binaltorphimine
SMILES: O1c2c(O)ccc3c2[C@@]45[C@@H]1c6n(c7[C@@H]8Oc9c(O)ccc%10c9[C@@]8%11CCN([C@@H]([C@@]%11(Cc7c6C[C@@]4(O)[C@H](N(CC%12CC%12)CC5)C3)O)C%10)CC%13CC%13)C
InChIKey: DKIVQMBUHVYDFC-IWRYZOJTSA-N
Synonyms: Binaltorphimine, Bni ligand, 94L0JAS27S, 105618-27-7, NIH-10588, (4BS,8R,8AS,10AS,11R,14AS,19AR,20BR)-7,12-BIS(CYCLOPROPYLMETHYL)-5,6,7,8,9,10,11,12,13,14,19A,20B-DODECAHYDRO-20-METHYL-4,8:11,15-DIMETHANO-20H-BISBENZOFURO(2,3-A:3',2'-I)DIPYRIDO(4,3-B:3',4'-H)CARBAZOLE-1,8A,10A,18-TETROL, 4,8:11,15-Dimethano-20H-bisbenzofuro(2,3-a:3',2'-i)dipyrido(4,3-b:3',4'-h)carbazole-1,8a,10a,18-tetrol, 7,12-bis(cyclopropylmethyl)-5,6,7,8,9,10,11,12,13,14,19a,20b-dodecahydro-20-methyl-, (8R-(4bS*,8alpha,8abeta,10aalpha,11beta,14aS*,19aalpha,20bbeta))-, RefChem:119831, UNII-94L0JAS27S, CHEMBL610001, SCHEMBL1240173, DTXSID90909634, (1S,2S,7S,8S,12R,20R,24R,32R)-11,33-bis(cyclopropylmethyl)-22-methyl-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol, Q15634055, (4bS,8R,8aS,10aS,11R,14aS,19aR,20bR)-7,12-Bis(cyclopropylmethyl)-20-methyl-5,6,7,8,9,10,11,12,13,14,20,20b-dodecahydro-19aH-4,8:11,15-dimethanobis[1]benzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carbazole-1,8a,10a,18-tetrol, 4,8:11,15-DIMETHANO-20H-BISBENZOFURO(2,3-A:3',2'-I)DIPYRIDO(4,3-B:3',4'-H)CARBAZOLE-1,8A,10A,18-TETROL, 7,12-BIS(CYCLOPROPYLMETHYL)-5,6,7,8,9,10,11,12,13,14,19A,20B-DODECAHYDRO-20-METHYL-, (8R-(4BS*,8.ALPHA.,8A.BETA.,10A.ALPHA.,11.BETA.,14AS*,19A.ALPHA.,20B.BETA.))-, 7,12-Bis(cyclopropylmethyl)-20-methyl-5,6,7,8,9,10,11,12,13,14,20,20b-dodecahydro-19aH-4,8:11,15-dimethanobis[1]benzofuro[2,3-a:3',2'-i]dipyrido[4,3-b:3',4'-h]carbazole-1,8a,10a,18-tetrol
Theoretical properties:
molecular_formula: C41H45N3O6
molecular_weight: 675.8 g/mol
exact_mass: 675.33083616 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 50
topological_polar_surface_area: 111 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BINALTORPHIMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Binaltorphimine (BNI) is a selective antagonist of the κ-opioid receptor (KOR). BNI and norbinaltorphimine (nor-BNI) were the first highly selective KOR antagonists to be discovered.
Compound: Bisnortilidine (1mg/ml in Acetonitrile)
SMILES: O=C(OCC)[C@]1(c2ccccc2)[C@@H](N)C=CCC1
InChIKey: BTKAMSWFNMGLGM-DZGCQCFKSA-N
Synonyms: Bisnortilidine (1mg/ml in Acetonitrile), (1R,2S)-rel-2-Amino-1-phenyl-3-cyclohexene-1-carboxylic Acid Ethyl Ester; trans-(+/-)-2-Amino-1-phenyl-3-cyclohexene-1-carboxylic Acid Ethyl Ester;, UNII-58NDD17NUF, DTXSID00968752, FB18819, Bisnortilidine (1 mg/ml in Acetonitrile), NS00001250, Q15634054, trans-(+/-)-2-Amino-1-phenyl-3-cyclohexene-1-carboxylic, ethyl (1R,2S)-2-amino-1-phenyl-cyclohex-3-ene-1-carboxylate, Ethyl 6-amino-3,6-dihydro[1,1'-biphenyl]-1(2H)-carboxylate, (1R,2S)-rel-2-Amino-1-phenyl-3-cyclohexene-1-carboxylic Acid Ethyl Ester, Ethyl (1R,6S)-6-amino-3,6-dihydro[1,1'-biphenyl]-1(2H)-carboxylate, 3-Cyclohexene-1-carboxylic acid, 2-amino-1-phenyl-, ethyl ester, trans-(+-)-
Theoretical properties:
molecular_formula: C15H19NO2
molecular_weight: 245.32 g/mol
exact_mass: 245.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 52.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: [3H]CGS8216
SMILES: O=c1n([nH]c2c1cnc3c2cccc3)-c4ccccc4
InChIKey: XTYGFVVANLMBHE-UHFFFAOYSA-N
Synonyms: [3H]CGS8216, 2-phenyl-1H-pyrazolo[4,5-c]quinolin-3-one, (3H)Cgs8216, 2-phenyl-1H-pyrazolo(4,5-c)quinolin-3-one, RefChem:1050225, 77779-60-3, CGS8216, CGS-8216, Cgs 8216, 2-phenylpyrazolo(4,3-c)quinolin-3(5H)-one, 2-phenyl-2H-pyrazolo[4,3-c]quinolin-3(5H)-one, 2-phenyl-1H-pyrazolo[4,3-c]quinolin-3-one, 2,5-DIHYDRO-2-PHENYL-3H-PYRAZOLO[4,3-C]QUINOLIN-3-ONE, YXH2C8E92N, 2-phenyl-1H,2H,3H-pyrazolo[4,3-c]quinolin-3-one, 2-phenyl-1,2-dihydro-3h-pyrazolo[4,3-c]quinolin-3-one, 2,5-Dihydro-2-phenyl-3H-pyrazolo(4,3-c)quinolin-3-one, 3H-Pyrazolo(4,3-c)quinolin-3-one, 2,5-dihydro-2-phenyl-, BRN 4257286, 3H-Pyrazolo[4,3-c]quinolin-3-one, 2,5-dihydro-2-phenyl-, UNII-YXH2C8E92N, GTPL4156, GTPL4366, orb1700871, SCHEMBL1466280, SCHEMBL10749256, SCHEMBL29896410, 3H-Pyrazolo[4,3-c]quinolin-3-one,2,5-dihydro-2-phenyl-, DTXSID00998973, WRHJCJHWJSQAHY-UHFFFAOYSA-N, BDBM50017009, EX-A11031, PDSP1_001763, PDSP2_001746, STL490581, AKOS002682173, AKOS040748125, CGS 8216, 1, HY-121116, CS-0079488, 2-phenylpyrazolo[4,3-c]quinoline-3(5h)-one, 2-Phenyl-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one, Q15634053, 2-Phenyl-2,5-dihydro-pyrazolo-(4,3-c) quinolin-3-one, 2-Phenyl-2,5-dihydropyrazolo[4,3-c]quinolin-3(3H)-one, 2-Phenyl-2,3a-dihydro-pyrazolo[4,3-c]quinolin-3-one(CGS 8216), 2-Phenyl-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one (CGS 8216), 2-Phenyl-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one(CGS 8216), 2-Phenyl-2,5-dihydro-pyrazolo[4,3-c]quinolin-3-one(CGS-8216)
Theoretical properties:
molecular_formula: C16H11N3O
molecular_weight: 261.28 g/mol
exact_mass: 261.090211983 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 45.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 2-phenyl-5H,6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one
SMILES: Oc1nc2c(cccc2)c3n1nc(-c4ccccc4)n3
InChIKey: AXPGZURVLRWNBR-UHFFFAOYSA-N
Synonyms: 2-phenyl-5H,6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one, 104614-81-5, CGS-13767, HY8LL4S82Z, 2-Phenyl-6H-[1,2,4]triazolo[1,5-c]quinazolin-5-one, CHEMBL330116, F2135-0793, 2-Phenyl(1,2,4)triazolo(1,5-C)quinazolin-5(6H)-one, 2-Phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one, (1,2,4)Triazolo(1,5-C)quinazolin-5(6H)-one, 2-phenyl-, ChemDiv3_008419, 2-Phenyl-5H,6H-(1,2,4)triazolo(1,5-C)quinazolin-5-one, UNII-HY8LL4S82Z, SCHEMBL10712254, SCHEMBL17236325, SCHEMBL29646479, DTXSID801045748, HMS1496O15, SMSSF-0017233, BDBM50579426, CCG-27341, AKOS027469481, IDI1_026329, SR-01000093475, SR-01000093475-1, BRD-K06791882-001-01-4, Q15634052, 4-phenyl-3,5,6,8-tetraazatricyclo[7.4.0.0(2),]trideca-1(9),2,4,10,12-pentaen-7-one
Theoretical properties:
molecular_formula: C15H10N4O
molecular_weight: 262.27 g/mol
exact_mass: 262.08546096 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 59.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Desmethylmoramide
SMILES: O=C(N1CCCC1)C(c2ccccc2)(c3ccccc3)CCN4CCOCC4
InChIKey: JRPANCYSRUEJDY-UHFFFAOYSA-N
Synonyms: Desmethylmoramide, 1767-88-0, Desmetilmoramida, Desmethylmoramide [INN], 4-morpholin-4-yl-2,2-diphenyl-1-pyrrolidin-1-ylbutan-1-one, 4-Morpholino-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one, 1-(4-Morpholino-2,2-diphenylbutyryl)pyrrolidine, 4-(morpholin-4-yl)-2,2-diphenyl-1-(pyrrolidin-1-yl)butan-1-one, 9B1Z1V29C3, Desmethylmoramidum, Desmethylmoramid, UNII-9B1Z1V29C3, Pyrrolidine, 1-(4-morpholino-2,2-diphenylbutyryl)-, SCHEMBL2111155, CHEMBL2106152, DTXSID60170172, AKOS015914120, HY-W683876, DB-349495, NS00122636, Q15634048
Theoretical properties:
molecular_formula: C24H30N2O2
molecular_weight: 378.5 g/mol
exact_mass: 378.230728204 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 32.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DESMETHYLMORAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Desmethylmoramide (INN) is an opioid analgesic related to dextromoramide (the active (+)-isomer of moramide) that was synthesized and characterized in the late 1950s but was never marketed. It has since been reported as a designer drug.