[(3S)-2-isoquinolin-5-ylsulfonyl-3-(4-phenylpiperazin-1-yl)carbonyl-3,4-dihydro-1H-isoquinolin-7-yl] naphthalene-1-sulfonate

Systemtic Name: [(3S)-2-isoquinolin-5-ylsulfonyl-3-(4-phenylpiperazin-1-yl)carbonyl-3,4-dihydro-1H-isoquinolin-7-yl] naphthalene-1-sulfonate Openeye Name: [(3S)-2-(5-isoquinolylsulfonyl)-3-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl] naphthalene-1-sulfonate CAS Name: 1-naphthalenesulfonic acid [(3S)-2-(5-isoquinolinylsulfonyl)-3-[oxo-(4-phenyl-1-piperazinyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl] ester IUPAC Name: [(3S)-2-isoquinolin-5-ylsulfonyl-3-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl] naphthalene-1-sulfonate Traditional Name: naphthalene-1-sulfonic acid [(3S)-2-(5-isoquinolylsulfonyl)-3-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl] ester Formula: C39H34N4O6S2 MolecularWeight: 718.84046

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=C2)C(=O)C3CC4=C(CN3S(=O)(=O)C5=CC=CC6=C5C=CN=C6)C=C(C=C4)OS(=O)(=O)C7=CC=CC8=CC=CC=C87

Isomeric SMILES

C1CN(CCN1C2=CC=CC=C2)C(=O)[C@@H]3CC4=C(CN3S(=O)(=O)C5=CC=CC6=C5C=CN=C6)C=C(C=C4)OS(=O)(=O)C7=CC=CC8=CC=CC=C87

InChI

InChI=1S/C39H34N4O6S2/c44-39(42-22-20-41(21-23-42)32-11-2-1-3-12-32)36-25-29-16-17-33(49-51(47,48)38-15-6-9-28-8-4-5-13-34(28)38)24-31(29)27-43(36)50(45,46)37-14-7-10-30-26-40-19-18-35(30)37/h1-19,24,26,36H,20-23,25,27H2/t36-/m0/s1