3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C25H29N5O3 — CID 169067821

IUPAC3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NCc4cnccn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H29N5O3/c31-23-8-7-22(24(32)29-23)30-15-18-12-16(5-6-20(18)25(30)33)11-17-3-1-2-4-21(17)28-14-19-13-26-9-10-27-19/h5-6,9-10,12-13,17,21-22,28H,1-4,7-8,11,14-15H2,(H,29,31,32)/t17-,21+,22?/m1/s1
InChIKeyISALKUVZPZVXHS-HWWMDGIVSA-N
MW447.54 g/mol
LogP2.13
Rot. Bonds6

About 3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169067821) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169067821
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NCc4cnccn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H29N5O3/c31-23-8-7-22(24(32)29-23)30-15-18-12-16(5-6-20(18)25(30)33)11-17-3-1-2-4-21(17)28-14-19-13-26-9-10-27-19/h5-6,9-10,12-13,17,21-22,28H,1-4,7-8,11,14-15H2,(H,29,31,32)/t17-,21+,22?/m1/s1
InChIKeyISALKUVZPZVXHS-HWWMDGIVSA-N
XLogP2.13
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[(1R,2S)-2-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068132
3-[6-[[(1R,2S)-2-[(3,3-difluorocyclobutyl)methylamino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068026
3-[6-[[(1R,2S)-2-[[deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068078
3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170227411
(3S)-3-[6-[[(1R,2S)-2-aminocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170412602
3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067718
3-[6-[[(1R,2S)-2-[[(3aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190895
3-[6-[[(1R,2S)-2-[[(1S)-1-cyclopropylpropyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169191039
3-[6-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724206
3-[6-[[(1R,2S)-2-[[(1R)-3,3-dimethylcyclohexyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190674
3-[3-oxo-6-[[(1R,2S)-2-[[(6R)-4,5,6,7-tetrahydro-1H-indazol-6-yl]amino]cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190600
3-[3-oxo-6-[[(1R,2S)-2-(oxolan-3-ylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067788

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169067821) is 3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NCc4cnccn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ISALKUVZPZVXHS-HWWMDGIVSA-N. The full InChI is InChI=1S/C25H29N5O3/c31-23-8-7-22(24(32)29-23)30-15-18-12-16(5-6-20(18)25(30)33)11-17-3-1-2-4-21(17)28-14-19-13-26-9-10-27-19/h5-6,9-10,12-13,17,21-22,28H,1-4,7-8,11,14-15H2,(H,29,31,32)/t17-,21+,22?/m1/s1.
What are the key properties of 3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 447.54 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169067821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).