[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 4-(2-cyanoethanoylamino)benzoate

Systemtic Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxidanylidene-ethyl] 4-(2-cyanoethanoylamino)benzoate Openeye Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-ethyl] 4-[(2-cyanoacetyl)amino]benzoate CAS Name: 4-[(2-cyano-1-oxoethyl)amino]benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] ester IUPAC Name: [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate Traditional Name: 4-[(2-cyanoacetyl)amino]benzoic acid [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-keto-ethyl] ester Formula: C21H19N3O4 MolecularWeight: 377.39326

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)C3=CC=C(C=C3)NC(=O)CC#N

Isomeric SMILES

C1CN(CC2=CC=CC=C21)C(=O)COC(=O)C3=CC=C(C=C3)NC(=O)CC#N

InChI

InChI=1S/C21H19N3O4/c22-11-9-19(25)23-18-7-5-16(6-8-18)21(27)28-14-20(26)24-12-10-15-3-1-2-4-17(15)13-24/h1-8H,9-10,12-14H2,(H,23,25)