[2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate

Systemtic Name: [2-(azepan-1-yl)-2-oxidanylidene-ethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate Openeye Name: [2-(azepan-1-yl)-2-oxo-ethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate CAS Name: 3-(3,4-dimethylphenyl)-1-adamantanecarboxylic acid [2-(1-azepanyl)-2-oxoethyl] ester IUPAC Name: [2-(azepan-1-yl)-2-oxoethyl] 3-(3,4-dimethylphenyl)adamantane-1-carboxylate Traditional Name: 3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid [2-(azepan-1-yl)-2-keto-ethyl] ester Formula: C27H37NO3 MolecularWeight: 423.58758

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)OCC(=O)N5CCCCCC5)C

Isomeric SMILES

CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)OCC(=O)N5CCCCCC5)C

InChI

InChI=1S/C27H37NO3/c1-19-7-8-23(11-20(19)2)26-13-21-12-22(14-26)16-27(15-21,18-26)25(30)31-17-24(29)28-9-5-3-4-6-10-28/h7-8,11,21-22H,3-6,9-10,12-18H2,1-2H3