[2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 2-(2-ethanoyl-1H-isoquinolin-1-yl)ethanoate

Systemtic Name: [2-[2-cyanoethyl-(3,5-dimethylphenyl)amino]-2-oxidanylidene-ethyl] 2-(2-ethanoyl-1H-isoquinolin-1-yl)ethanoate Openeye Name: [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-oxo-ethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate CAS Name: 2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] ester IUPAC Name: [2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2-acetyl-1H-isoquinolin-1-yl)acetate Traditional Name: 2-(2-acetyl-1H-isoquinolin-1-yl)acetic acid [2-[N-(2-cyanoethyl)-3,5-dimethyl-anilino]-2-keto-ethyl] ester Formula: C26H27N3O4 MolecularWeight: 445.51028

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)CC2C3=CC=CC=C3C=CN2C(=O)C)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(CCC#N)C(=O)COC(=O)CC2C3=CC=CC=C3C=CN2C(=O)C)C

InChI

InChI=1S/C26H27N3O4/c1-18-13-19(2)15-22(14-18)29(11-6-10-27)25(31)17-33-26(32)16-24-23-8-5-4-7-21(23)9-12-28(24)20(3)30/h4-5,7-9,12-15,24H,6,11,16-17H2,1-3H3