tert-butyl N-[[6-(cyanomethyl)-2-(2-methylpropyl)-1-oxidanylidene-4-phenyl-isoquinolin-3-yl]methyl]carbamate

Systemtic Name: tert-butyl N-[[6-(cyanomethyl)-2-(2-methylpropyl)-1-oxidanylidene-4-phenyl-isoquinolin-3-yl]methyl]carbamate Openeye Name: tert-butyl N-[[6-(cyanomethyl)-2-isobutyl-1-oxo-4-phenyl-3-isoquinolyl]methyl]carbamate CAS Name: N-[[6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenyl-3-isoquinolinyl]methyl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[[6-(cyanomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate Traditional Name: N-[[6-(cyanomethyl)-2-isobutyl-1-keto-4-phenyl-3-isoquinolyl]methyl]carbamic acid tert-butyl ester Formula: C27H31N3O3 MolecularWeight: 445.55334

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=C(C2=C(C1=O)C=CC(=C2)CC#N)C3=CC=CC=C3)CNC(=O)OC(C)(C)C

Isomeric SMILES

CC(C)CN1C(=C(C2=C(C1=O)C=CC(=C2)CC#N)C3=CC=CC=C3)CNC(=O)OC(C)(C)C

InChI

InChI=1S/C27H31N3O3/c1-18(2)17-30-23(16-29-26(32)33-27(3,4)5)24(20-9-7-6-8-10-20)22-15-19(13-14-28)11-12-21(22)25(30)31/h6-12,15,18H,13,16-17H2,1-5H3,(H,29,32)