[4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate

C33H32N4O5S2 — CID 144649079

IUPAC[4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate
SMILESCN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCCCC1)S(=O)c1cccc2cnccc12
InChIInChI=1S/C33H32N4O5S2/c1-36(43(39)31-9-5-7-25-22-34-17-15-28(25)31)30(33(38)37-19-3-2-4-20-37)21-24-11-13-27(14-12-24)42-44(40,41)32-10-6-8-26-23-35-18-16-29(26)32/h5-18,22-23,30H,2-4,19-21H2,1H3
InChIKeyUSMXAMOONYBVBL-UHFFFAOYSA-N
MW628.78 g/mol
LogP5.13
Rot. Bonds9

About [4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate

[4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate (PubChem CID 144649079) has the molecular formula C33H32N4O5S2 and a molecular weight of 628.78 g/mol. Its IUPAC name is [4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate
PubChem CID144649079
Molecular FormulaC33H32N4O5S2
Molecular Weight628.78 g/mol
Exact Mass628.18
IUPAC Name[4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate
SMILESCN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCCCC1)S(=O)c1cccc2cnccc12
InChIInChI=1S/C33H32N4O5S2/c1-36(43(39)31-9-5-7-25-22-34-17-15-28(25)31)30(33(38)37-19-3-2-4-20-37)21-24-11-13-27(14-12-24)42-44(40,41)32-10-6-8-26-23-35-18-16-29(26)32/h5-18,22-23,30H,2-4,19-21H2,1H3
InChIKeyUSMXAMOONYBVBL-UHFFFAOYSA-N
XLogP5.13
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate with MolForge

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Launch Full Analysis

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-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
CID 11125213
[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-[[3-[1-(3-methylbutanoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 71464849
(2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide
CID 54323980
[1-[3-(4-acetyloxyphenyl)-2-[isoquinolin-5-ylsulfonyl(methyl)amino]propyl]piperidin-4-yl] acetate
CID 19796387
[4-[[2,4-dioxo-6-(4-phenylpiperazin-1-yl)pyrimidin-1-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 71466012
[4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 142714085
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]isoquinoline-5-sulfonamide
CID 16748632
2-amino-3-(4-naphthalen-1-ylsulfonyloxyphenyl)propanoic acid
CID 51049475
1H-indol-5-yl isoquinoline-5-sulfonate
CID 142737908

Frequently Asked Questions

What is the IUPAC name of [4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate?
The IUPAC name of [4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate (CID 144649079) is [4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate.
What is the SMILES notation for [4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate?
The canonical SMILES for [4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate is CN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCCCC1)S(=O)c1cccc2cnccc12.
What is the InChIKey of [4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate?
The InChIKey is USMXAMOONYBVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O5S2/c1-36(43(39)31-9-5-7-25-22-34-17-15-28(25)31)30(33(38)37-19-3-2-4-20-37)21-24-11-13-27(14-12-24)42-44(40,41)32-10-6-8-26-23-35-18-16-29(26)32/h5-18,22-23,30H,2-4,19-21H2,1H3.
What are the key properties of [4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate?
[4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 628.78 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 144649079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).