methyl 2-(4-acetamidobutyl)-6-bromanyl-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylate

Systemtic Name: methyl 2-(4-acetamidobutyl)-6-bromanyl-1-oxidanylidene-4-phenyl-isoquinoline-3-carboxylate Openeye Name: methyl 2-(4-acetamidobutyl)-6-bromo-1-oxo-4-phenyl-isoquinoline-3-carboxylate CAS Name: 2-(4-acetamidobutyl)-6-bromo-1-oxo-4-phenyl-3-isoquinolinecarboxylic acid methyl ester IUPAC Name: methyl 2-(4-acetamidobutyl)-6-bromo-1-oxo-4-phenylisoquinoline-3-carboxylate Traditional Name: 2-(4-acetamidobutyl)-6-bromo-1-keto-4-phenyl-isoquinoline-3-carboxylic acid methyl ester Formula: C23H23BrN2O4 MolecularWeight: 471.34372

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NCCCCN1C(=C(C2=C(C1=O)C=CC(=C2)Br)C3=CC=CC=C3)C(=O)OC

Isomeric SMILES

CC(=O)NCCCCN1C(=C(C2=C(C1=O)C=CC(=C2)Br)C3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C23H23BrN2O4/c1-15(27)25-12-6-7-13-26-21(23(29)30-2)20(16-8-4-3-5-9-16)19-14-17(24)10-11-18(19)22(26)28/h3-5,8-11,14H,6-7,12-13H2,1-2H3,(H,25,27)