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

C24H33N3O3 — CID 169067718

IUPAC3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCC(C)N[C@H]1CCCC[C@@H]1Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H33N3O3/c1-3-15(2)25-20-7-5-4-6-17(20)12-16-8-9-19-18(13-16)14-27(24(19)30)21-10-11-22(28)26-23(21)29/h8-9,13,15,17,20-21,25H,3-7,10-12,14H2,1-2H3,(H,26,28,29)/t15?,17-,20+,21?/m1/s1
InChIKeyYWEHPNJRWDUINS-XMAFXUAQSA-N
MW411.55 g/mol
LogP2.94
Rot. Bonds6

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

3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169067718) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169067718
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCC(C)N[C@H]1CCCC[C@@H]1Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C24H33N3O3/c1-3-15(2)25-20-7-5-4-6-17(20)12-16-8-9-19-18(13-16)14-27(24(19)30)21-10-11-22(28)26-23(21)29/h8-9,13,15,17,20-21,25H,3-7,10-12,14H2,1-2H3,(H,26,28,29)/t15?,17-,20+,21?/m1/s1
InChIKeyYWEHPNJRWDUINS-XMAFXUAQSA-N
XLogP2.94
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[(1R,2S)-2-(4,4-dimethylpentan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068145
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,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-[(3,3-difluorocyclobutyl)methylamino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068026
3-[6-[[(1R,2S)-2-[[(3S)-2,2-dimethyloxolan-3-yl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190883
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-[[(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-[[(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-(oxolan-3-ylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067788
3-[6-[[(1R)-2-(8-oxabicyclo[3.2.1]octan-3-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190985
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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169067718) is 3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(C)N[C@H]1CCCC[C@@H]1Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YWEHPNJRWDUINS-XMAFXUAQSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-3-15(2)25-20-7-5-4-6-17(20)12-16-8-9-19-18(13-16)14-27(24(19)30)21-10-11-22(28)26-23(21)29/h8-9,13,15,17,20-21,25H,3-7,10-12,14H2,1-2H3,(H,26,28,29)/t15?,17-,20+,21?/m1/s1.
What are the key properties of 3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 411.55 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R,2S)-2-(butan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169067718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).