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

Systemtic Name: [(3S)-2-naphthalen-1-ylsulfonyl-3-(4-phenylpiperazin-1-yl)carbonyl-3,4-dihydro-1H-isoquinolin-7-yl] naphthalene-1-sulfonate Openeye Name: [(3S)-2-(1-naphthylsulfonyl)-3-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl] naphthalene-1-sulfonate CAS Name: 1-naphthalenesulfonic acid [(3S)-2-(1-naphthalenylsulfonyl)-3-[oxo-(4-phenyl-1-piperazinyl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl] ester IUPAC Name: [(3S)-2-naphthalen-1-ylsulfonyl-3-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl] naphthalene-1-sulfonate Traditional Name: naphthalene-1-sulfonic acid [(3S)-2-(1-naphthylsulfonyl)-3-(4-phenylpiperazine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl] ester Formula: C40H35N3O6S2 MolecularWeight: 717.8524

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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=CC=CC=C65)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=CC=CC=C65)C=C(C=C4)OS(=O)(=O)C7=CC=CC8=CC=CC=C87

InChI

InChI=1S/C40H35N3O6S2/c44-40(42-24-22-41(23-25-42)33-14-2-1-3-15-33)37-27-31-20-21-34(49-51(47,48)39-19-9-13-30-11-5-7-17-36(30)39)26-32(31)28-43(37)50(45,46)38-18-8-12-29-10-4-6-16-35(29)38/h1-21,26,37H,22-25,27-28H2/t37-/m0/s1