Compound: flavoxate
SMILES: O=c1c2c(oc(c1C)-c3ccccc3)c(C(=O)OCCN4CCCCC4)ccc2
InChIKey: SPIUTQOUKAMGCX-UHFFFAOYSA-N
Synonyms: flavoxate, 15301-69-6, Flavoxato, Flavoxatum, 2-(piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate, Bladuril, 4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-, 2-(1-piperidinyl)ethyl ester, 3E74Y80MEY, 2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate, 2-piperidinoethyl 3-methylflavone-8-carboxylate, beta-piperidinoethyl 3-methylflavone-8-carboxylate, 2-(1-Piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate, 2-Piperidinoethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylat, CHEBI:5088, DTXSID3023053, RefChem:56748, DTXCID003053, G04BD02, 239-337-5, 2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate, Flavoxate (INN), Spasuret hydrochloride, Flavossato, Flavossato [DCIT], FLAVOXATE [INN], AK 123, Flavoxate [INN:BAN], Flavoxate HCI, Flavoxatum [INN-Latin], Flavoxato [INN-Spanish], 2-(1-piperidyl)ethyl 3-methyl-4-oxo-2-phenyl-chromene-8-carboxylate, Bladuril (TN), NCGC00016636-01, EINECS 239-337-5, CAS-3717-88-2, UNII-3E74Y80MEY, FLAVOXATE [MI], Prestwick0_000242, Prestwick1_000242, Prestwick2_000242, Prestwick3_000242, FLAVOXATE [VANDF], Piperidinoethyl-3-methylflavone-8-carboxylate, FLAVOXATE [WHO-DD], CHEMBL1493, Oprea1_293788, SCHEMBL25801, BSPBio_000024, SPBio_002243, BPBio1_000028, GTPL7187, orb1710690, SCHEMBL29421720, SPIUTQOUKAMGCX-UHFFFAOYSA-, HY-B0549, EBC-26919, T0703L, XH1548, 1-Piperidinoethanol, 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate, 2-piperidin-1-ylethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate, AKOS015967074, DB01148, FF65025, NCGC00016636-02, NCGC00016636-03, W-61, CS-0009510, NS00008498, C07809, D07961, EN300-18102123, L001104, Q848264, BRD-K47639036-003-03-3, BRD-K47639036-003-06-6, 2-Piperidinoethyl-3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate, 2-(1-Piperidinyl)ethyl 3-methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylate #, 2-(hexahydropyridin-1-yl)ethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate, 2-(Piperidin-1-yl)ethyl 3-methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylate, 2-piperidin-1-ylethyl 3-methyl-4-oxidanylidene-2-phenyl-chromene-8-carboxylate, HWL, InChI=1/C24H25NO4/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25/h2,4-5,8-12H,3,6-7,13-16H2,1H3
Theoretical properties:
molecular_formula: C24H25NO4
molecular_weight: 391.5 g/mol
exact_mass: 391.17835828 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 29
topological_polar_surface_area: 55.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 232-234
Descriptions:
pubchem: Flavoxate is a carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol. It has a role as a muscarinic antagonist, a parasympatholytic and an antispasmodic drug. It is a member of flavones, a member of piperidines, a carboxylic ester and a tertiary amino compound. It is functionally related to a 3-methylflavone-8-carboxylic acid and a 2-(piperidin-1-yl)ethanol. It is a conjugate base of a flavoxate(1+).
chebi: A carboxylic ester resulting from the formal condensation of 3-methylflavone-8-carboxylic acid with 2-(1-piperidinyl)ethanol.
chembl: FLAVOXATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Flavoxate is an anticholinergic with antimuscarinic effects. Its muscle relaxant properties may be due to a direct action on the smooth muscle rather than by antagonizing muscarinic receptors.