[2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl] 3-(4-methylphenyl)adamantane-1-carboxylate

Systemtic Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxidanylidene-ethyl] 3-(4-methylphenyl)adamantane-1-carboxylate Openeye Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxo-ethyl] 3-(p-tolyl)adamantane-1-carboxylate CAS Name: 3-(4-methylphenyl)-1-adamantanecarboxylic acid [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate Traditional Name: 3-(p-tolyl)adamantane-1-carboxylic acid [2-(1,3-benzodioxol-5-ylamino)-2-keto-ethyl] ester Formula: C27H29NO5 MolecularWeight: 447.52286

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)OCC(=O)NC5=CC6=C(C=C5)OCO6

Isomeric SMILES

CC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)(C3)C(=O)OCC(=O)NC5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C27H29NO5/c1-17-2-4-20(5-3-17)26-10-18-8-19(11-26)13-27(12-18,15-26)25(30)31-14-24(29)28-21-6-7-22-23(9-21)33-16-32-22/h2-7,9,18-19H,8,10-16H2,1H3,(H,28,29)