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

C27H31N3O3 — CID 169068078

IUPAC3-[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
SMILES[2H]c1c([2H])c([2H])c(C([2H])N[C@H]2CCCC[C@@H]2Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c([2H])c1[2H]
InChIInChI=1S/C27H31N3O3/c31-25-13-12-24(26(32)29-25)30-17-21-15-19(10-11-22(21)27(30)33)14-20-8-4-5-9-23(20)28-16-18-6-2-1-3-7-18/h1-3,6-7,10-11,15,20,23-24,28H,4-5,8-9,12-14,16-17H2,(H,29,31,32)/t20-,23+,24?/m1/s1/i1D,2D,3D,6D,7D,16D/t16?,20-,23+,24?
InChIKeyRZCSOBHIQDJSEV-AWRGPIEESA-N
MW451.60 g/mol
LogP3.34
Rot. Bonds6

About 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

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 (PubChem CID 169068078) has the molecular formula C27H31N3O3 and a molecular weight of 451.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID169068078
Molecular FormulaC27H31N3O3
Molecular Weight451.60 g/mol
Exact Mass451.27
IUPAC Name3-[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
SMILES[2H]c1c([2H])c([2H])c(C([2H])N[C@H]2CCCC[C@@H]2Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c([2H])c1[2H]
InChIInChI=1S/C27H31N3O3/c31-25-13-12-24(26(32)29-25)30-17-21-15-19(10-11-22(21)27(30)33)14-20-8-4-5-9-23(20)28-16-18-6-2-1-3-7-18/h1-3,6-7,10-11,15,20,23-24,28H,4-5,8-9,12-14,16-17H2,(H,29,31,32)/t20-,23+,24?/m1/s1/i1D,2D,3D,6D,7D,16D/t16?,20-,23+,24?
InChIKeyRZCSOBHIQDJSEV-AWRGPIEESA-N
XLogP3.34
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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

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-[(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-[3-oxo-6-[[(1R,2S)-2-(pyrazin-2-ylmethylamino)cyclohexyl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067821
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-[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-[[(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-(4,4-dimethylpentan-2-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068145

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(C([2H])N[C@H]2CCCC[C@@H]2Cc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is RZCSOBHIQDJSEV-AWRGPIEESA-N. The full InChI is InChI=1S/C27H31N3O3/c31-25-13-12-24(26(32)29-25)30-17-21-15-19(10-11-22(21)27(30)33)14-20-8-4-5-9-23(20)28-16-18-6-2-1-3-7-18/h1-3,6-7,10-11,15,20,23-24,28H,4-5,8-9,12-14,16-17H2,(H,29,31,32)/t20-,23+,24?/m1/s1/i1D,2D,3D,6D,7D,16D/t16?,20-,23+,24?.
What are the key properties of 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?
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 has a molecular weight of 451.60 g/mol, XLogP of 3.34, 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-[[deuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169068078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).