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

C33H37F2N3O3 — CID 170211254

IUPAC3-[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
SMILESC[C@H]1C2(CN[C@H]3CCCC[C@@H]3Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1(c1ccccc1)C2(F)F
InChIInChI=1S/C33H37F2N3O3/c1-20-31(18-32(20,33(31,34)35)24-8-3-2-4-9-24)19-36-26-10-6-5-7-22(26)15-21-11-12-25-23(16-21)17-38(30(25)41)27-13-14-28(39)37-29(27)40/h2-4,8-9,11-12,16,20,22,26-27,36H,5-7,10,13-15,17-19H2,1H3,(H,37,39,40)/t20-,22+,26-,27?,31?,32?/m0/s1
InChIKeyAOKZQNBFNCNRRH-HLQOYNJPSA-N
MW561.67 g/mol
LogP4.75
Rot. Bonds7

About 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

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 (PubChem CID 170211254) has the molecular formula C33H37F2N3O3 and a molecular weight of 561.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID170211254
Molecular FormulaC33H37F2N3O3
Molecular Weight561.67 g/mol
Exact Mass561.28
IUPAC Name3-[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
SMILESC[C@H]1C2(CN[C@H]3CCCC[C@@H]3Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1(c1ccccc1)C2(F)F
InChIInChI=1S/C33H37F2N3O3/c1-20-31(18-32(20,33(31,34)35)24-8-3-2-4-9-24)19-36-26-10-6-5-7-22(26)15-21-11-12-25-23(16-21)17-38(30(25)41)27-13-14-28(39)37-29(27)40/h2-4,8-9,11-12,16,20,22,26-27,36H,5-7,10,13-15,17-19H2,1H3,(H,37,39,40)/t20-,22+,26-,27?,31?,32?/m0/s1
InChIKeyAOKZQNBFNCNRRH-HLQOYNJPSA-N
XLogP4.75
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.67
LogP ≤ 54.75
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-[[(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 with MolForge

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1C2(CN[C@H]3CCCC[C@@H]3Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC1(c1ccccc1)C2(F)F.
What is the InChIKey of 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?
The InChIKey is AOKZQNBFNCNRRH-HLQOYNJPSA-N. The full InChI is InChI=1S/C33H37F2N3O3/c1-20-31(18-32(20,33(31,34)35)24-8-3-2-4-9-24)19-36-26-10-6-5-7-22(26)15-21-11-12-25-23(16-21)17-38(30(25)41)27-13-14-28(39)37-29(27)40/h2-4,8-9,11-12,16,20,22,26-27,36H,5-7,10,13-15,17-19H2,1H3,(H,37,39,40)/t20-,22+,26-,27?,31?,32?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 561.67 g/mol, XLogP of 4.75, 7 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-[[(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 is sourced from PubChem (CID 170211254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).