3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H33N3O5 — CID 167303098

About 3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167303098) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167303098
• Molecular Formula: C27H33N3O5
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.24
• IUPAC Name: 3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@H]4N4CC(C5=CCOCC5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H33N3O5/c31-25-8-7-23(26(32)28-25)30-16-18-13-20(5-6-21(18)27(30)33)35-24-4-2-1-3-22(24)29-14-19(15-29)17-9-11-34-12-10-17/h5-6,9,13,19,22-24H,1-4,7-8,10-12,14-16H2,(H,28,31,32)/t22-,23?,24-/m1/s1
• InChIKey: XGOOTLPRCLYNAG-NZNOWSIYSA-N
• XLogP: 2.42
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167303098) is 3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@H]4N4CC(C5=CCOCC5)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is XGOOTLPRCLYNAG-NZNOWSIYSA-N. The full InChI is InChI=1S/C27H33N3O5/c31-25-8-7-23(26(32)28-25)30-16-18-13-20(5-6-21(18)27(30)33)35-24-4-2-1-3-22(24)29-14-19(15-29)17-9-11-34-12-10-17/h5-6,9,13,19,22-24H,1-4,7-8,10-12,14-16H2,(H,28,31,32)/t22-,23?,24-/m1/s1.

What are the key properties of 3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 479.58 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1R,2R)-2-[3-(3,6-dihydro-2H-pyran-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167303098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).