[2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-oxidanyladamantane-1-carboxylate

Systemtic Name: [2-[2-cyanoethyl-(4-methylphenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-oxidanyladamantane-1-carboxylate Openeye Name: [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-oxo-ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate CAS Name: (5S,7R)-3-hydroxy-1-adamantanecarboxylic acid [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-4-methylanilino]-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate Traditional Name: (5S,7R)-3-hydroxyadamantane-1-carboxylic acid [2-[N-(2-cyanoethyl)-4-methyl-anilino]-2-keto-ethyl] ester Formula: C23H28N2O4 MolecularWeight: 396.47942

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H28N2O4/c1-16-3-5-19(6-4-16)25(8-2-7-24)20(26)14-29-21(27)22-10-17-9-18(11-22)13-23(28,12-17)15-22/h3-6,17-18,28H,2,8-15H2,1H3/t17-,18+,22?,23?