[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate

C33H32N4O6S2 — CID 19796283

IUPAC[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
SMILESCN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)CN1CCC(=O)CC1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C33H32N4O6S2/c1-36(44(39,40)32-6-2-4-25-21-34-16-12-30(25)32)27(23-37-18-14-28(38)15-19-37)20-24-8-10-29(11-9-24)43-45(41,42)33-7-3-5-26-22-35-17-13-31(26)33/h2-13,16-17,21-22,27H,14-15,18-20,23H2,1H3
InChIKeyWPOCDSUMTQMTIB-UHFFFAOYSA-N
MW644.78 g/mol
LogP4.45
Rot. Bonds10

About [4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate

[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 19796283) has the molecular formula C33H32N4O6S2 and a molecular weight of 644.78 g/mol. Its IUPAC name is [4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
PubChem CID19796283
Molecular FormulaC33H32N4O6S2
Molecular Weight644.78 g/mol
Exact Mass644.18
IUPAC Name[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
SMILESCN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)CN1CCC(=O)CC1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C33H32N4O6S2/c1-36(44(39,40)32-6-2-4-25-21-34-16-12-30(25)32)27(23-37-18-14-28(38)15-19-37)20-24-8-10-29(11-9-24)43-45(41,42)33-7-3-5-26-22-35-17-13-31(26)33/h2-13,16-17,21-22,27H,14-15,18-20,23H2,1H3
InChIKeyWPOCDSUMTQMTIB-UHFFFAOYSA-N
XLogP4.45
TPSA126.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.78
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate
CID 19796387
[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 3838
[4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-phenyl-1,4-diazepan-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 142631967
[4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate
CID 144649079
benzyl 4-[2-[2-(dimethylamino)ethyl-isoquinolin-5-ylsulfonylamino]-3-(4-methoxyphenyl)propyl]piperazine-1-carboxylate
CID 139833050
[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
[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
N-[1-[4-(4-cyanophenoxy)butyl]piperidin-4-yl]-N-methylisoquinoline-5-sulfonamide;dihydrochloride
CID 19764628
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
CID 16748632
N-[1-(4-tert-butylphenyl)-2-hydroxyethyl]-N-methylisoquinoline-5-sulfonamide
CID 138006046
N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
CID 63396436

Frequently Asked Questions

What is the IUPAC name of [4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate?
The IUPAC name of [4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate (CID 19796283) is [4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate.
What is the SMILES notation for [4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate?
The canonical SMILES for [4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate is CN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)CN1CCC(=O)CC1)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of [4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate?
The InChIKey is WPOCDSUMTQMTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O6S2/c1-36(44(39,40)32-6-2-4-25-21-34-16-12-30(25)32)27(23-37-18-14-28(38)15-19-37)20-24-8-10-29(11-9-24)43-45(41,42)33-7-3-5-26-22-35-17-13-31(26)33/h2-13,16-17,21-22,27H,14-15,18-20,23H2,1H3.
What are the key properties of [4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate?
[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 644.78 g/mol, XLogP of 4.45, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-(4-oxopiperidin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 19796283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).