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

Systemtic Name: [4-[(2S)-2-(isoquinolin-5-ylsulfonylmethylamino)-3-oxidanylidene-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate Openeye Name: [4-[(2S)-2-(5-isoquinolylsulfonylmethylamino)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate CAS Name: 5-isoquinolinesulfonic acid [4-[(2S)-2-(5-isoquinolinylsulfonylmethylamino)-3-oxo-3-(4-phenyl-1-piperazinyl)propyl]phenyl] ester IUPAC Name: [4-[(2S)-2-(isoquinolin-5-ylsulfonylmethylamino)-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate Traditional Name: isoquinoline-5-sulfonic acid [4-[(2S)-2-(5-isoquinolylsulfonylmethylamino)-3-keto-3-(4-phenylpiperazino)propyl]phenyl] ester Formula: C38H35N5O6S2 MolecularWeight: 721.8444

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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)NCS(=O)(=O)C6=CC=CC7=C6C=CN=C7

Isomeric SMILES

C1CN(CCN1C2=CC=CC=C2)C(=O)[C@H](CC3=CC=C(C=C3)OS(=O)(=O)C4=CC=CC5=C4C=CN=C5)NCS(=O)(=O)C6=CC=CC7=C6C=CN=C7

InChI

InChI=1S/C38H35N5O6S2/c44-38(43-22-20-42(21-23-43)31-8-2-1-3-9-31)35(41-27-50(45,46)36-10-4-6-29-25-39-18-16-33(29)36)24-28-12-14-32(15-13-28)49-51(47,48)37-11-5-7-30-26-40-19-17-34(30)37/h1-19,25-26,35,41H,20-24,27H2/t35-/m0/s1