2-[5-(cyanomethyl)isoquinolin-1-yl]propan-2-yl benzoate

Systemtic Name: 2-[5-(cyanomethyl)isoquinolin-1-yl]propan-2-yl benzoate Openeye Name: [1-[5-(cyanomethyl)-1-isoquinolyl]-1-methyl-ethyl] benzoate CAS Name: benzoic acid 2-[5-(cyanomethyl)-1-isoquinolinyl]propan-2-yl ester IUPAC Name: 2-[5-(cyanomethyl)isoquinolin-1-yl]propan-2-yl benzoate Traditional Name: benzoic acid [1-[5-(cyanomethyl)-1-isoquinolyl]-1-methyl-ethyl] ester Formula: C21H18N2O2 MolecularWeight: 330.37982

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C1=NC=CC2=C1C=CC=C2CC#N)OC(=O)C3=CC=CC=C3

Isomeric SMILES

CC(C)(C1=NC=CC2=C1C=CC=C2CC#N)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H18N2O2/c1-21(2,25-20(24)16-7-4-3-5-8-16)19-18-10-6-9-15(11-13-22)17(18)12-14-23-19/h3-10,12,14H,11H2,1-2H3