3-[2-[(6-chloranyl-2-methyl-1-oxidanylidene-4-phenyl-isoquinolin-3-yl)methylamino]-2-oxidanylidene-ethyl]benzoic acid

Systemtic Name: 3-[2-[(6-chloranyl-2-methyl-1-oxidanylidene-4-phenyl-isoquinolin-3-yl)methylamino]-2-oxidanylidene-ethyl]benzoic acid Openeye Name: 3-[2-[(6-chloro-2-methyl-1-oxo-4-phenyl-3-isoquinolyl)methylamino]-2-oxo-ethyl]benzoic acid CAS Name: 3-[2-[(6-chloro-2-methyl-1-oxo-4-phenyl-3-isoquinolinyl)methylamino]-2-oxoethyl]benzoic acid IUPAC Name: 3-[2-[(6-chloro-2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methylamino]-2-oxoethyl]benzoic acid Traditional Name: 3-[2-[(6-chloro-1-keto-2-methyl-4-phenyl-3-isoquinolyl)methylamino]-2-keto-ethyl]benzoic acid Formula: C26H21ClN2O4 MolecularWeight: 460.90894

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=C(C2=C(C1=O)C=CC(=C2)Cl)C3=CC=CC=C3)CNC(=O)CC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

CN1C(=C(C2=C(C1=O)C=CC(=C2)Cl)C3=CC=CC=C3)CNC(=O)CC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C26H21ClN2O4/c1-29-22(15-28-23(30)13-16-6-5-9-18(12-16)26(32)33)24(17-7-3-2-4-8-17)21-14-19(27)10-11-20(21)25(29)31/h2-12,14H,13,15H2,1H3,(H,28,30)(H,32,33)