[(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate

Systemtic Name: [(E)-4-azanyl-3-cyano-2-oxidanylidene-pent-3-enyl] (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate Openeye Name: [(E)-4-amino-3-cyano-2-oxo-pent-3-enyl] (5S,7R)-3-(p-tolyl)adamantane-1-carboxylate CAS Name: (5S,7R)-3-(4-methylphenyl)-1-adamantanecarboxylic acid [(E)-4-amino-3-cyano-2-oxopent-3-enyl] ester IUPAC Name: [(E)-4-amino-3-cyano-2-oxopent-3-enyl] (5S,7R)-3-(4-methylphenyl)adamantane-1-carboxylate Traditional Name: (5S,7R)-3-(p-tolyl)adamantane-1-carboxylic acid [(E)-4-amino-3-cyano-2-keto-pent-3-enyl] ester Formula: C24H28N2O3 MolecularWeight: 392.49072

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H28N2O3/c1-15-3-5-19(6-4-15)23-8-17-7-18(9-23)11-24(10-17,14-23)22(28)29-13-21(27)20(12-25)16(2)26/h3-6,17-18H,7-11,13-14,26H2,1-2H3/b20-16+/t17-,18+,23?,24?