3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C27H31N3O4 — CID 168960604

IUPAC3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN[C@@H]4CCCC[C@H]4OCc4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H31N3O4/c31-25-13-12-23(26(32)29-25)30-16-20-14-19(10-11-21(20)27(30)33)15-28-22-8-4-5-9-24(22)34-17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-24,28H,4-5,8-9,12-13,15-17H2,(H,29,31,32)/t22-,23?,24-/m1/s1
InChIKeyZFBTZTWTDDXKHB-NZNOWSIYSA-N
MW461.56 g/mol
LogP3.07
Rot. Bonds7

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

3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168960604) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID168960604
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN[C@@H]4CCCC[C@H]4OCc4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C27H31N3O4/c31-25-13-12-23(26(32)29-25)30-16-20-14-19(10-11-21(20)27(30)33)15-28-22-8-4-5-9-24(22)34-17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-24,28H,4-5,8-9,12-13,15-17H2,(H,29,31,32)/t22-,23?,24-/m1/s1
InChIKeyZFBTZTWTDDXKHB-NZNOWSIYSA-N
XLogP3.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[[(1R,2S)-2-methoxycyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960686
3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733482
3-[6-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724206
3-[6-[[[(2S,3R)-2-methylpyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722165
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
3-[3-oxo-6-(2-phenylmethoxyethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166855298
3-[3-oxo-6-[(1S,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300323
3-[3-oxo-6-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151773448
3-[6-[[[(3R,4S)-3-hydroxypiperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736321
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-[[[(2S)-2-bicyclo[2.2.2]octanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960626
3-[3-oxo-6-[(1S,2S)-2-(pyridin-3-ylmethylamino)cyclopentyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146300207

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168960604) is 3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN[C@@H]4CCCC[C@H]4OCc4ccccc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZFBTZTWTDDXKHB-NZNOWSIYSA-N. The full InChI is InChI=1S/C27H31N3O4/c31-25-13-12-23(26(32)29-25)30-16-20-14-19(10-11-21(20)27(30)33)15-28-22-8-4-5-9-24(22)34-17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-24,28H,4-5,8-9,12-13,15-17H2,(H,29,31,32)/t22-,23?,24-/m1/s1.
What are the key properties of 3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 461.56 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168960604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).