6-chloranyl-4-[3-(2-dimethylaminoethylcarbamoyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-isoquinoline-3-carboxylic acid

Systemtic Name: 6-chloranyl-4-[3-(2-dimethylaminoethylcarbamoyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-isoquinoline-3-carboxylic acid Openeye Name: 6-chloro-4-[3-(2-dimethylaminoethylcarbamoyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-isoquinoline-3-carboxylic acid CAS Name: 6-chloro-4-[3-[(2-dimethylaminoethylamino)-oxomethyl]phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-isoquinolinecarboxylic acid IUPAC Name: 6-chloro-4-[3-(2-dimethylaminoethylcarbamoyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylic acid Traditional Name: 6-chloro-4-[3-(2-dimethylaminoethylcarbamoyl)phenyl]-1-keto-2-(4-mesylbenzyl)isoquinoline-3-carboxylic acid Formula: C29H28ClN3O6S MolecularWeight: 582.06712

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)CCNC(=O)C1=CC=CC(=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Cl)CC4=CC=C(C=C4)S(=O)(=O)C)C(=O)O

Isomeric SMILES

CN(C)CCNC(=O)C1=CC=CC(=C1)C2=C(N(C(=O)C3=C2C=C(C=C3)Cl)CC4=CC=C(C=C4)S(=O)(=O)C)C(=O)O

InChI

InChI=1S/C29H28ClN3O6S/c1-32(2)14-13-31-27(34)20-6-4-5-19(15-20)25-24-16-21(30)9-12-23(24)28(35)33(26(25)29(36)37)17-18-7-10-22(11-8-18)40(3,38)39/h4-12,15-16H,13-14,17H2,1-3H3,(H,31,34)(H,36,37)