[2-[(3,4-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-bromanyladamantane-1-carboxylate

Systemtic Name: [2-[(3,4-dimethoxyphenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-bromanyladamantane-1-carboxylate Openeye Name: [2-(3,4-dimethoxyanilino)-2-oxo-ethyl] (5S,7R)-3-bromoadamantane-1-carboxylate CAS Name: (5S,7R)-3-bromo-1-adamantanecarboxylic acid [2-(3,4-dimethoxyanilino)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7R)-3-bromoadamantane-1-carboxylate Traditional Name: (5S,7R)-3-bromoadamantane-1-carboxylic acid [2-(3,4-dimethoxyanilino)-2-keto-ethyl] ester Formula: C21H26BrNO5 MolecularWeight: 452.33884

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)NC(=O)COC(=O)C23CC4CC(C2)CC(C4)(C3)Br)OC

Isomeric SMILES

COC1=C(C=C(C=C1)NC(=O)COC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)Br)OC

InChI

InChI=1S/C21H26BrNO5/c1-26-16-4-3-15(6-17(16)27-2)23-18(24)11-28-19(25)20-7-13-5-14(8-20)10-21(22,9-13)12-20/h3-4,6,13-14H,5,7-12H2,1-2H3,(H,23,24)/t13-,14+,20?,21?