2-[1-cyano-2-(phenylcarbonyl)isoquinolin-1-yl]butanoate

Systemtic Name: 2-[1-cyano-2-(phenylcarbonyl)isoquinolin-1-yl]butanoate Openeye Name: 2-(2-benzoyl-1-cyano-1-isoquinolyl)butanoate CAS Name: 2-(2-benzoyl-1-cyano-1-isoquinolinyl)butanoate IUPAC Name: 2-(2-benzoyl-1-cyanoisoquinolin-1-yl)butanoate Traditional Name: 2-(2-benzoyl-1-cyano-1-isoquinolyl)butyrate Formula: C21H17N2O3- MolecularWeight: 345.37128

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)[O-])C1(C2=CC=CC=C2C=CN1C(=O)C3=CC=CC=C3)C#N

Isomeric SMILES

CCC(C(=O)[O-])C1(C2=CC=CC=C2C=CN1C(=O)C3=CC=CC=C3)C#N

InChI

InChI=1S/C21H18N2O3/c1-2-17(20(25)26)21(14-22)18-11-7-6-8-15(18)12-13-23(21)19(24)16-9-4-3-5-10-16/h3-13,17H,2H2,1H3,(H,25,26)/p-1