[(3S)-3-(4-phenylpiperazin-1-yl)carbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl] isoquinoline-5-sulfonate

Systemtic Name: [(3S)-3-(4-phenylpiperazin-1-yl)carbonyl-1,2,3,4-tetrahydroisoquinolin-7-yl] isoquinoline-5-sulfonate Openeye Name: [(3S)-3-(4-phenylpiperazine-1-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl] isoquinoline-5-sulfonate CAS Name: 5-isoquinolinesulfonic 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] isoquinoline-5-sulfonate Traditional Name: isoquinoline-5-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=C5C=CN=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=C5C=CN=C6

InChI

InChI=1S/C29H28N4O4S/c34-29(33-15-13-32(14-16-33)24-6-2-1-3-7-24)27-18-21-9-10-25(17-23(21)20-31-27)37-38(35,36)28-8-4-5-22-19-30-12-11-26(22)28/h1-12,17,19,27,31H,13-16,18,20H2/t27-/m0/s1