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

C27H35N3O6 — CID 166469942

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

3-[6-[2-[3-hydroxy-3-(oxan-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469942) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is 3-[6-[2-[3-hydroxy-3-(oxan-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[3-hydroxy-3-(oxan-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469942
• Molecular Formula: C27H35N3O6
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.25
• IUPAC Name: 3-[6-[2-[3-hydroxy-3-(oxan-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC4CCCCC4N4CC(O)(C5CCOCC5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H35N3O6/c31-24-8-7-22(25(32)28-24)30-14-17-13-19(5-6-20(17)26(30)33)36-23-4-2-1-3-21(23)29-15-27(34,16-29)18-9-11-35-12-10-18/h5-6,13,18,21-23,34H,1-4,7-12,14-16H2,(H,28,31,32)
• InChIKey: OYQGKBHESXTGKT-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[2-[3-hydroxy-3-(oxan-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469942) is 3-[6-[2-[3-hydroxy-3-(oxan-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-[2-[3-hydroxy-3-(oxan-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[3-hydroxy-3-(oxan-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC4CCCCC4N4CC(O)(C5CCOCC5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is OYQGKBHESXTGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O6/c31-24-8-7-22(25(32)28-24)30-14-17-13-19(5-6-20(17)26(30)33)36-23-4-2-1-3-21(23)29-15-27(34,16-29)18-9-11-35-12-10-18/h5-6,13,18,21-23,34H,1-4,7-12,14-16H2,(H,28,31,32).

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

3-[6-[2-[3-hydroxy-3-(oxan-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 497.59 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[3-hydroxy-3-(oxan-4-yl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).