[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxidanylidene-propyl]phenyl] isoquinoline-1-sulfonate

Systemtic Name: [4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxidanylidene-propyl]phenyl] isoquinoline-1-sulfonate Openeye Name: [4-[2-[tert-butoxycarbonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxo-propyl]phenyl] isoquinoline-1-sulfonate CAS Name: 1-isoquinolinesulfonic acid [4-[3-[4-(2-methoxyphenyl)-1-piperazinyl]-2-[methyl-[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-3-oxopropyl]phenyl] ester IUPAC Name: [4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate Traditional Name: isoquinoline-1-sulfonic acid [4-[2-[tert-butoxycarbonyl(methyl)amino]-3-keto-3-[4-(2-methoxyphenyl)piperazino]propyl]phenyl] ester Formula: C35H40N4O7S MolecularWeight: 660.7797

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N(C)C(CC1=CC=C(C=C1)OS(=O)(=O)C2=NC=CC3=CC=CC=C32)C(=O)N4CCN(CC4)C5=CC=CC=C5OC

Isomeric SMILES

CC(C)(C)OC(=O)N(C)C(CC1=CC=C(C=C1)OS(=O)(=O)C2=NC=CC3=CC=CC=C32)C(=O)N4CCN(CC4)C5=CC=CC=C5OC

InChI

InChI=1S/C35H40N4O7S/c1-35(2,3)45-34(41)37(4)30(33(40)39-22-20-38(21-23-39)29-12-8-9-13-31(29)44-5)24-25-14-16-27(17-15-25)46-47(42,43)32-28-11-7-6-10-26(28)18-19-36-32/h6-19,30H,20-24H2,1-5H3