[4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate

Systemtic Name: [4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate Openeye Name: [4-[2-(5-isoquinolylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate CAS Name: 5-isoquinolinesulfonic acid [4-[2-(5-isoquinolinylsulfonylamino)-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester IUPAC Name: [4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate Traditional Name: isoquinoline-5-sulfonic acid [4-[2-(5-isoquinolylsulfonylamino)-3-(4-phenylpiperazino)propyl]phenyl] ester Formula: C37H35N5O5S2 MolecularWeight: 693.8343

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC(CC2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC4=C3C=CN=C4)NS(=O)(=O)C5=CC=CC6=C5C=CN=C6)C7=CC=CC=C7

Isomeric SMILES

C1CN(CCN1CC(CC2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC4=C3C=CN=C4)NS(=O)(=O)C5=CC=CC6=C5C=CN=C6)C7=CC=CC=C7

InChI

InChI=1S/C37H35N5O5S2/c43-48(44,36-10-4-6-29-25-38-18-16-34(29)36)40-31(27-41-20-22-42(23-21-41)32-8-2-1-3-9-32)24-28-12-14-33(15-13-28)47-49(45,46)37-11-5-7-30-26-39-19-17-35(30)37/h1-19,25-26,31,40H,20-24,27H2