[(3S)-3-(4-phenylpiperazin-1-yl)carbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl] naphthalene-1-sulfonate

Systemtic Name: [(3S)-3-(4-phenylpiperazin-1-yl)carbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl] naphthalene-1-sulfonate Openeye Name: [(3S)-3-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] naphthalene-1-sulfonate CAS Name: 1-naphthalenesulfonic acid [(3S)-3-[oxo-(4-phenyl-1-piperazinyl)methyl]-1,2,3,4-tetrahydroisoquinolin-7-yl] ester IUPAC Name: [(3S)-3-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] naphthalene-1-sulfonate Traditional Name: naphthalene-1-sulfonic acid [(3S)-3-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] ester Formula: C30H29N3O4S MolecularWeight: 527.63396

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=C2)C(=O)C3CC4=C(CN3)C=C(C=C4)OS(=O)(=O)C5=CC=CC6=CC=CC=C65

Isomeric SMILES

C1CN(CCN1C2=CC=CC=C2)C(=O)[C@@H]3CC4=C(CN3)C=C(C=C4)OS(=O)(=O)C5=CC=CC6=CC=CC=C65

InChI

InChI=1S/C30H29N3O4S/c34-30(33-17-15-32(16-18-33)25-9-2-1-3-10-25)28-20-23-13-14-26(19-24(23)21-31-28)37-38(35,36)29-12-6-8-22-7-4-5-11-27(22)29/h1-14,19,28,31H,15-18,20-21H2/t28-/m0/s1