[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate

C34H37ClN4O6S — CID 11125213

IUPAC[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C34H37ClN4O6S/c1-34(2,3)44-33(41)37(4)30(32(40)39-20-18-38(19-21-39)27-12-10-26(35)11-13-27)22-24-8-14-28(15-9-24)45-46(42,43)31-7-5-6-25-23-36-17-16-29(25)31/h5-17,23,30H,18-22H2,1-4H3/t30-/m0/s1
InChIKeyCLUNUAPCLDBIDE-PMERELPUSA-N
MW665.21 g/mol
LogP5.78
Rot. Bonds8

About [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate

[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 11125213) has the molecular formula C34H37ClN4O6S and a molecular weight of 665.21 g/mol. Its IUPAC name is [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
PubChem CID11125213
Molecular FormulaC34H37ClN4O6S
Molecular Weight665.21 g/mol
Exact Mass664.21
IUPAC Name[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
SMILESCN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C34H37ClN4O6S/c1-34(2,3)44-33(41)37(4)30(32(40)39-20-18-38(19-21-39)27-12-10-26(35)11-13-27)22-24-8-14-28(15-9-24)45-46(42,43)31-7-5-6-25-23-36-17-16-29(25)31/h5-17,23,30H,18-22H2,1-4H3/t30-/m0/s1
InChIKeyCLUNUAPCLDBIDE-PMERELPUSA-N
XLogP5.78
TPSA109.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.21
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 3838
[4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
CID 87887315
[4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate
CID 144649079
[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
CID 21042111
[4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate
CID 87886683
tert-butyl N-[(2S)-3-(4-hydroxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-methylcarbamate
CID 11037779
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
CID 16748632
[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 19796283
[4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 142631967
[4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 71466012
[4-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 71464849
[4-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
CID 21042105

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?
The IUPAC name of [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate (CID 11125213) is [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate.
What is the SMILES notation for [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?
The canonical SMILES for [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate is CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?
The InChIKey is CLUNUAPCLDBIDE-PMERELPUSA-N. The full InChI is InChI=1S/C34H37ClN4O6S/c1-34(2,3)44-33(41)37(4)30(32(40)39-20-18-38(19-21-39)27-12-10-26(35)11-13-27)22-24-8-14-28(15-9-24)45-46(42,43)31-7-5-6-25-23-36-17-16-29(25)31/h5-17,23,30H,18-22H2,1-4H3/t30-/m0/s1.
What are the key properties of [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate?
[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 665.21 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 11125213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).