ethyl 1-cyano-1H-isoquinoline-2-carboxylate; 2-[isoquinolin-1-yl(phenyl)methyl]-3-oxidanylidene-3-phenyl-propanoic acid

Systemtic Name: ethyl 1-cyano-1H-isoquinoline-2-carboxylate; 2-[isoquinolin-1-yl(phenyl)methyl]-3-oxidanylidene-3-phenyl-propanoic acid Openeye Name: 2-benzoyl-3-(1-isoquinolyl)-3-phenyl-propanoic acid; ethyl 1-cyano-1H-isoquinoline-2-carboxylate CAS Name: 2-benzoyl-3-(1-isoquinolinyl)-3-phenylpropanoic acid; 1-cyano-1H-isoquinoline-2-carboxylic acid ethyl ester IUPAC Name: 2-benzoyl-3-isoquinolin-1-yl-3-phenylpropanoic acid; ethyl 1-cyano-1H-isoquinoline-2-carboxylate Traditional Name: 2-benzoyl-3-(1-isoquinolyl)-3-phenyl-propionic acid; 1-cyano-1H-isoquinoline-2-carboxylic acid ethyl ester Formula: C38H31N3O5 MolecularWeight: 609.66984

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1C=CC2=CC=CC=C2C1C#N.C1=CC=C(C=C1)C(C2=NC=CC3=CC=CC=C32)C(C(=O)C4=CC=CC=C4)C(=O)O

Isomeric SMILES

CCOC(=O)N1C=CC2=CC=CC=C2C1C#N.C1=CC=C(C=C1)C(C2=NC=CC3=CC=CC=C32)C(C(=O)C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C25H19NO3.C13H12N2O2/c27-24(19-12-5-2-6-13-19)22(25(28)29)21(18-10-3-1-4-11-18)23-20-14-8-7-9-17(20)15-16-26-23;1-2-17-13(16)15-8-7-10-5-3-4-6-11(10)12(15)9-14/h1-16,21-22H,(H,28,29);3-8,12H,2H2,1H3