3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C33H43N5O5S — CID 177155729

IUPAC3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(Cc1cccc(S(=O)(=O)N2CCC(N)CC2)c1)CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C33H43N5O5S/c1-22(17-23-3-2-4-28(18-23)44(42,43)37-15-11-27(34)12-16-37)20-36-13-9-24(10-14-36)25-5-6-29-26(19-25)21-38(33(29)41)30-7-8-31(39)35-32(30)40/h2-6,18-19,22,24,27,30H,7-17,20-21,34H2,1H3,(H,35,39,40)
InChIKeyORIRYYPSXFVQMU-UHFFFAOYSA-N
MW621.80 g/mol
LogP2.62
Rot. Bonds8

About 3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177155729) has the molecular formula C33H43N5O5S and a molecular weight of 621.80 g/mol. Its IUPAC name is 3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID177155729
Molecular FormulaC33H43N5O5S
Molecular Weight621.80 g/mol
Exact Mass621.30
IUPAC Name3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(Cc1cccc(S(=O)(=O)N2CCC(N)CC2)c1)CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C33H43N5O5S/c1-22(17-23-3-2-4-28(18-23)44(42,43)37-15-11-27(34)12-16-37)20-36-13-9-24(10-14-36)25-5-6-29-26(19-25)21-38(33(29)41)30-7-8-31(39)35-32(30)40/h2-6,18-19,22,24,27,30H,7-17,20-21,34H2,1H3,(H,35,39,40)
InChIKeyORIRYYPSXFVQMU-UHFFFAOYSA-N
XLogP2.62
TPSA133.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.80
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[1-[(2,6-dimethylphenyl)methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577793
(3R)-3-[6-[(4S)-1-benzylazepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577798
3-[6-[1-(2-anilinoethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146587210
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
methyliodanuidylmethyl 4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 178160976
3-[6-[(2S,4S)-1-benzyl-2-methylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155660789
3-[6-[1-(1,3-dihydro-2-benzofuran-5-ylmethyl)piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577783
3-[6-[1-[[3-(morpholine-4-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293473
N-[3-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-1-yl]methyl]phenyl]benzamide
CID 167293493
3-[5-fluoro-7-[1-(3-fluorophenyl)sulfonylpiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169310584
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
3-[6-[1-[[3-(6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167294315

Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177155729) is 3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(Cc1cccc(S(=O)(=O)N2CCC(N)CC2)c1)CN1CCC(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ORIRYYPSXFVQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O5S/c1-22(17-23-3-2-4-28(18-23)44(42,43)37-15-11-27(34)12-16-37)20-36-13-9-24(10-14-36)25-5-6-29-26(19-25)21-38(33(29)41)30-7-8-31(39)35-32(30)40/h2-6,18-19,22,24,27,30H,7-17,20-21,34H2,1H3,(H,35,39,40).
What are the key properties of 3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 621.80 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[3-[3-(4-aminopiperidin-1-yl)sulfonylphenyl]-2-methylpropyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177155729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).