3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H34IN3O3 — CID 170227411

IUPAC3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NC4CCC(I)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H34IN3O3/c27-19-6-8-20(9-7-19)28-22-4-2-1-3-17(22)13-16-5-10-21-18(14-16)15-30(26(21)33)23-11-12-24(31)29-25(23)32/h5,10,14,17,19-20,22-23,28H,1-4,6-9,11-13,15H2,(H,29,31,32)/t17-,19?,20?,22+,23?/m1/s1
InChIKeyRATDCTHHEDGNTE-SHOXYREESA-N
MW563.48 g/mol
LogP3.88
Rot. Bonds5

About 3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170227411) has the molecular formula C26H34IN3O3 and a molecular weight of 563.48 g/mol. Its IUPAC name is 3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170227411
Molecular FormulaC26H34IN3O3
Molecular Weight563.48 g/mol
Exact Mass563.16
IUPAC Name3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NC4CCC(I)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C26H34IN3O3/c27-19-6-8-20(9-7-19)28-22-4-2-1-3-17(22)13-16-5-10-21-18(14-16)15-30(26(21)33)23-11-12-24(31)29-25(23)32/h5,10,14,17,19-20,22-23,28H,1-4,6-9,11-13,15H2,(H,29,31,32)/t17-,19?,20?,22+,23?/m1/s1
InChIKeyRATDCTHHEDGNTE-SHOXYREESA-N
XLogP3.88
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(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
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-[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
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208851
(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-(3-oxabicyclo[4.2.1]nonan-8-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170227172

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170227411) is 3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NC4CCC(I)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is RATDCTHHEDGNTE-SHOXYREESA-N. The full InChI is InChI=1S/C26H34IN3O3/c27-19-6-8-20(9-7-19)28-22-4-2-1-3-17(22)13-16-5-10-21-18(14-16)15-30(26(21)33)23-11-12-24(31)29-25(23)32/h5,10,14,17,19-20,22-23,28H,1-4,6-9,11-13,15H2,(H,29,31,32)/t17-,19?,20?,22+,23?/m1/s1.
What are the key properties of 3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(1R,2S)-2-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 563.48 g/mol, XLogP of 3.88, 5 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-[(4-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170227411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).