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

C27H31N3O3 — CID 169068132

IUPAC3-[6-[[(1R,2S)-2-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H]C([2H])(N[C@H]1CCCC[C@@H]1Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccccc1
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/i16D2
InChIKeyRZCSOBHIQDJSEV-ZVQCNREISA-N
MW447.58 g/mol
LogP3.34
Rot. Bonds6

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

3-[6-[[(1R,2S)-2-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169068132) has the molecular formula C27H31N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-[6-[[(1R,2S)-2-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(1R,2S)-2-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID169068132
Molecular FormulaC27H31N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name3-[6-[[(1R,2S)-2-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[2H]C([2H])(N[C@H]1CCCC[C@@H]1Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccccc1
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/i16D2
InChIKeyRZCSOBHIQDJSEV-ZVQCNREISA-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 ≤ 500447.58
LogP ≤ 53.34
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-[[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
3-[6-[[(1R,2S)-2-[(3,3-difluorocyclobutyl)methylamino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068026
(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-[[(4R)-2,2-difluoro-4-methyl-3-phenyl-1-bicyclo[1.1.1]pentanyl]methylamino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170211254
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-[6-[[(1R,2S)-2-[(2,2-difluorospiro[2.5]octan-6-yl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169067999
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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R,2S)-2-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(1R,2S)-2-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169068132) is 3-[6-[[(1R,2S)-2-[[dideuterio(phenyl)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-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(1R,2S)-2-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [2H]C([2H])(N[C@H]1CCCC[C@@H]1Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)c1ccccc1.
What is the InChIKey of 3-[6-[[(1R,2S)-2-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is RZCSOBHIQDJSEV-ZVQCNREISA-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/i16D2.
What are the key properties of 3-[6-[[(1R,2S)-2-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(1R,2S)-2-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 447.58 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-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169068132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).