[(3S)-3-(4-phenylpiperazin-1-yl)carbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl] quinoline-8-sulfonate

Systemtic Name: [(3S)-3-(4-phenylpiperazin-1-yl)carbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl] quinoline-8-sulfonate Openeye Name: [(3S)-3-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] quinoline-8-sulfonate CAS Name: 8-quinolinesulfonic 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] quinoline-8-sulfonate Traditional Name: quinoline-8-sulfonic acid [(3S)-3-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] ester Formula: C29H28N4O4S MolecularWeight: 528.62202

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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=C5N=CC=C6

Isomeric SMILES

C1CN(CCN1C2=CC=CC=C2)C(=O)[C@@H]3CC4=C(CN3)C=C(C=C4)OS(=O)(=O)C5=CC=CC6=C5N=CC=C6

InChI

InChI=1S/C29H28N4O4S/c34-29(33-16-14-32(15-17-33)24-8-2-1-3-9-24)26-19-22-11-12-25(18-23(22)20-31-26)37-38(35,36)27-10-4-6-21-7-5-13-30-28(21)27/h1-13,18,26,31H,14-17,19-20H2/t26-/m0/s1