[(3R)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate

Systemtic Name: [(3R)-4-azanylidene-3-cyano-2-oxidanylidene-pentyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate Openeye Name: [(3R)-3-cyano-4-imino-2-oxo-pentyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate CAS Name: (5S,7R)-3-(3,4-dimethylphenyl)-1-adamantanecarboxylic acid [(3R)-3-cyano-4-imino-2-oxopentyl] ester IUPAC Name: [(3R)-3-cyano-4-imino-2-oxopentyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate Traditional Name: (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid [(3R)-3-cyano-4-imino-2-keto-pentyl] ester Formula: C25H30N2O3 MolecularWeight: 406.5173

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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)C(C#N)C(=N)C)C

Isomeric SMILES

CC1=C(C=C(C=C1)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)C(=O)OCC(=O)[C@@H](C#N)C(=N)C)C

InChI

InChI=1S/C25H30N2O3/c1-15-4-5-20(6-16(15)2)24-8-18-7-19(9-24)11-25(10-18,14-24)23(29)30-13-22(28)21(12-26)17(3)27/h4-6,18-19,21,27H,7-11,13-14H2,1-3H3/t18-,19+,21-,24?,25?/m0/s1