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

C28H37N3O4 — CID 170227172

IUPAC3-[6-[[(1R,2S)-2-(3-oxabicyclo[4.2.1]nonan-8-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NC4CC5CCOCC4C5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H37N3O4/c32-26-8-7-25(27(33)30-26)31-15-20-12-17(5-6-22(20)28(31)34)11-19-3-1-2-4-23(19)29-24-14-18-9-10-35-16-21(24)13-18/h5-6,12,18-19,21,23-25,29H,1-4,7-11,13-16H2,(H,30,32,33)/t18?,19-,21?,23+,24?,25?/m1/s1
InChIKeyFFANHIDGKRDJHP-AXZJGPOBSA-N
MW479.62 g/mol
LogP2.95
Rot. Bonds5

About 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

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 (PubChem CID 170227172) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[6-[[(1R,2S)-2-(3-oxabicyclo[4.2.1]nonan-8-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170227172
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC Name3-[6-[[(1R,2S)-2-(3-oxabicyclo[4.2.1]nonan-8-ylamino)cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NC4CC5CCOCC4C5)ccc3C2=O)C(=O)N1
InChIInChI=1S/C28H37N3O4/c32-26-8-7-25(27(33)30-26)31-15-20-12-17(5-6-22(20)28(31)34)11-19-3-1-2-4-23(19)29-24-14-18-9-10-35-16-21(24)13-18/h5-6,12,18-19,21,23-25,29H,1-4,7-11,13-16H2,(H,30,32,33)/t18?,19-,21?,23+,24?,25?/m1/s1
InChIKeyFFANHIDGKRDJHP-AXZJGPOBSA-N
XLogP2.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[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-iodocyclohexyl)amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170227411
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(oxetan-3-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208851
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-[[(1R)-3,3-dimethylcyclohexyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169190674
(3S)-3-[6-[[(1R,2S)-2-aminocyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170412602
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[[(1R,2S)-2-(7-oxaspiro[3.5]nonan-2-ylamino)cyclohexyl]methyl]-3H-isoindol-1-one
CID 170208918
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-[[dideuterio(phenyl)methyl]amino]cyclohexyl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 169068132

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(N2Cc3cc(C[C@H]4CCCC[C@@H]4NC4CC5CCOCC4C5)ccc3C2=O)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is FFANHIDGKRDJHP-AXZJGPOBSA-N. The full InChI is InChI=1S/C28H37N3O4/c32-26-8-7-25(27(33)30-26)31-15-20-12-17(5-6-22(20)28(31)34)11-19-3-1-2-4-23(19)29-24-14-18-9-10-35-16-21(24)13-18/h5-6,12,18-19,21,23-25,29H,1-4,7-11,13-16H2,(H,30,32,33)/t18?,19-,21?,23+,24?,25?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 479.62 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170227172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).