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

Systemtic Name: [4-[2-(isoquinolin-5-ylsulfonylamino)-3-oxidanylidene-3-piperazin-1-yl-propyl]phenyl] isoquinoline-5-sulfonate Openeye Name: [4-[2-(5-isoquinolylsulfonylamino)-3-oxo-3-piperazin-1-yl-propyl]phenyl] isoquinoline-5-sulfonate CAS Name: 5-isoquinolinesulfonic acid [4-[2-(5-isoquinolinylsulfonylamino)-3-oxo-3-(1-piperazinyl)propyl]phenyl] ester IUPAC Name: [4-[2-(isoquinolin-5-ylsulfonylamino)-3-oxo-3-piperazin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate Traditional Name: isoquinoline-5-sulfonic acid [4-[2-(5-isoquinolylsulfonylamino)-3-keto-3-piperazino-propyl]phenyl] ester Formula: C31H29N5O6S2 MolecularWeight: 631.72186

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C(=O)C(CC2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC4=C3C=CN=C4)NS(=O)(=O)C5=CC=CC6=C5C=CN=C6

Isomeric SMILES

C1CN(CCN1)C(=O)C(CC2=CC=C(C=C2)OS(=O)(=O)C3=CC=CC4=C3C=CN=C4)NS(=O)(=O)C5=CC=CC6=C5C=CN=C6

InChI

InChI=1S/C31H29N5O6S2/c37-31(36-17-15-32-16-18-36)28(35-43(38,39)29-5-1-3-23-20-33-13-11-26(23)29)19-22-7-9-25(10-8-22)42-44(40,41)30-6-2-4-24-21-34-14-12-27(24)30/h1-14,20-21,28,32,35H,15-19H2