[4-[[4-[1-(isoquinolin-5-ylsulfonylamino)ethyl]-2-pyridin-2-yl-piperazin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate

Systemtic Name: [4-[[4-[1-(isoquinolin-5-ylsulfonylamino)ethyl]-2-pyridin-2-yl-piperazin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate Openeye Name: [4-[[4-[1-(5-isoquinolylsulfonylamino)ethyl]-2-(2-pyridyl)piperazin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate CAS Name: 5-isoquinolinesulfonic acid [4-[[4-[1-(5-isoquinolinylsulfonylamino)ethyl]-2-(2-pyridinyl)-1-piperazinyl]methyl]phenyl] ester IUPAC Name: [4-[[4-[1-(isoquinolin-5-ylsulfonylamino)ethyl]-2-pyridin-2-ylpiperazin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate Traditional Name: isoquinoline-5-sulfonic acid [4-[[4-[1-(5-isoquinolylsulfonylamino)ethyl]-2-(2-pyridyl)piperazino]methyl]phenyl] ester Formula: C36H34N6O5S2 MolecularWeight: 694.82236

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Descriptors Computed from Structure

Canonical SMILES:

CC(NS(=O)(=O)C1=CC=CC2=C1C=CN=C2)N3CCN(C(C3)C4=CC=CC=N4)CC5=CC=C(C=C5)OS(=O)(=O)C6=CC=CC7=C6C=CN=C7

Isomeric SMILES

CC(NS(=O)(=O)C1=CC=CC2=C1C=CN=C2)N3CCN(C(C3)C4=CC=CC=N4)CC5=CC=C(C=C5)OS(=O)(=O)C6=CC=CC7=C6C=CN=C7

InChI

InChI=1S/C36H34N6O5S2/c1-26(40-48(43,44)35-9-4-6-28-22-37-18-15-31(28)35)41-20-21-42(34(25-41)33-8-2-3-17-39-33)24-27-11-13-30(14-12-27)47-49(45,46)36-10-5-7-29-23-38-19-16-32(29)36/h2-19,22-23,26,34,40H,20-21,24-25H2,1H3