Compound: Rti-coc 32
SMILES: O=C(OC)[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]3N([C@@H]1CC3)C
InChIKey: MMKZDDDDODERSJ-JJXSEGSLSA-N
Synonyms: Rti-coc 32, Rti-coc-32, 130342-81-3, Rti 32, 8-Methyl-3-(4-methylphenyl)-8-azabicyclo(3.2.1)octane-2-carboxylate, RefChem:180111, METHYL (1R,2S,3S,5S)-8-METHYL-3-(4-METHYLPHENYL)-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLATE, RTI-32, SCHEMBL5000871, CHEMBL1947089, DTXSID70926687, CHEBI:233984, MMKZDDDDODERSJ-JJXSEGSLSA-N, Methyl (1R-(exo,exo))-8-methyl-3-(4-methylphenyl)-8-azabicyclo(3.2.1)octane-2-carboxylate, Q7277835, Methyl (1R,5S)-3beta-(p-tolyl)tropane-2beta-carboxylate, methyl (1R,2S,3S,5S)-8-methyl-3-(p-tolyl)-8-azabicyclo[3.2.1]octane-2-carboxylate, [1R-(exo,exo)]-8-Methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-2-carboxylic acid methyl ester, 8-Azabicyclo(3.2.1)octane-2-carboxylic acid, 8-methyl-3-(4-methylphenyl)-, methyl ester, (1R-(exo,exo))-
Theoretical properties:
molecular_formula: C17H23NO2
molecular_weight: 273.37 g/mol
exact_mass: 273.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
{"pubchem": "RTI-32 is an organic molecular entity. It has a role as a dopamine uptake inhibitor.", "chebi": null, "chembl": "Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.", "wikipedia": "Phenyltropanes (PTs) are a family of chemical compounds originally derived from structural modification of cocaine. The main feature differentiating phenyltropanes from cocaine is that they lack the ester functionality at the 3-position terminating in the benzene; thus, the phenyl is attached direct to the tropane skeleton (hence the name \"phenyl\"-tropane) with no further spacer that the cocaine benzoyloxy provided. The original purpose of phenyltropane-related research was to extirpate the cardiotoxicity inherent in the local anesthetic \"numbing\" capability of cocaine (which stems from the methylated benzoate ester being essential to cocaine's blockage of sodium channels, and which causes topical anesthesia) while retaining stimulant function.\nPhenyltropane compounds present promising avenues of research into therapeutic applications, particularly in regard to addiction treatment. These compounds' uses vary depending on their construction and structure-activity relationship ranging from the treating of cocaine dependency to understanding the dopamine reward system in the human brain to treating Alzheimer's and Parkinson's diseases. (Since 2008 there have been continual additions to the list and enumerations of the plethora of types of chemicals that fall into the category of this substance profile.) Certain phenyltropanes can even be used as a smoking cessation aid (cf. RTI-29). Many of the compounds were first elucidated in published material by the Research Triangle Institute and are thus named with \"RTI\" serial-numbers (in this case the long form is either RTI-COC-n, for 'cocaine' \"analog\", or specifically RTI-4229-n of the subsequent numbers given below in this article) Similarly, a number of others are named for Sterling-Winthrop pharmaceuticals (\"WIN\" serial-numbers) and Wake Forest University (\"WF\" serial-numbers). The following includes many of the phenyltropane class of drugs that have been made and studied."}