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

Systemtic Name: [4-[2-(isoquinolin-5-ylsulfonylamino)-3-oxidanylidene-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate Openeye Name: [4-[2-(5-isoquinolylsulfonylamino)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate CAS Name: 5-isoquinolinesulfonic acid [4-[2-(5-isoquinolinylsulfonylamino)-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester IUPAC Name: [4-[2-(isoquinolin-5-ylsulfonylamino)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate Traditional Name: isoquinoline-5-sulfonic acid [4-[2-(5-isoquinolylsulfonylamino)-3-keto-3-(4-phenylpiperazino)propyl]phenyl] ester Formula: C37H33N5O6S2 MolecularWeight: 707.81782

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=C2)C(=O)C(CC3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC5=C4C=CN=C5)NS(=O)(=O)C6=CC=CC7=C6C=CN=C7

Isomeric SMILES

C1CN(CCN1C2=CC=CC=C2)C(=O)C(CC3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC5=C4C=CN=C5)NS(=O)(=O)C6=CC=CC7=C6C=CN=C7

InChI

InChI=1S/C37H33N5O6S2/c43-37(42-22-20-41(21-23-42)30-8-2-1-3-9-30)34(40-49(44,45)35-10-4-6-28-25-38-18-16-32(28)35)24-27-12-14-31(15-13-27)48-50(46,47)36-11-5-7-29-26-39-19-17-33(29)36/h1-19,25-26,34,40H,20-24H2