methyl 6-chloranyl-4-[3-(hydroxymethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-isoquinoline-3-carboxylate

Systemtic Name: methyl 6-chloranyl-4-[3-(hydroxymethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxidanylidene-isoquinoline-3-carboxylate Openeye Name: methyl 6-chloro-4-[3-(hydroxymethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-isoquinoline-3-carboxylate CAS Name: 6-chloro-4-[3-(hydroxymethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxo-3-isoquinolinecarboxylic acid methyl ester IUPAC Name: methyl 6-chloro-4-[3-(hydroxymethyl)phenyl]-2-[(4-methylsulfonylphenyl)methyl]-1-oxoisoquinoline-3-carboxylate Traditional Name: 6-chloro-1-keto-2-(4-mesylbenzyl)-4-(3-methylolphenyl)isoquinoline-3-carboxylic acid methyl ester Formula: C26H22ClNO6S MolecularWeight: 511.97398

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C2=C(C=CC(=C2)Cl)C(=O)N1CC3=CC=C(C=C3)S(=O)(=O)C)C4=CC(=CC=C4)CO

Isomeric SMILES

COC(=O)C1=C(C2=C(C=CC(=C2)Cl)C(=O)N1CC3=CC=C(C=C3)S(=O)(=O)C)C4=CC(=CC=C4)CO

InChI

InChI=1S/C26H22ClNO6S/c1-34-26(31)24-23(18-5-3-4-17(12-18)15-29)22-13-19(27)8-11-21(22)25(30)28(24)14-16-6-9-20(10-7-16)35(2,32)33/h3-13,29H,14-15H2,1-2H3