3-[3-oxo-6-[(1S,2R)-2-[(2R)-2-phenylazetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C28H31N3O4 — CID 169030293

About 3-[3-oxo-6-[(1S,2R)-2-[(2R)-2-phenylazetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[(1S,2R)-2-[(2R)-2-phenylazetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 169030293) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is 3-[3-oxo-6-[(1S,2R)-2-[(2R)-2-phenylazetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[(1S,2R)-2-[(2R)-2-phenylazetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 169030293
• Molecular Formula: C28H31N3O4
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.23
• IUPAC Name: 3-[3-oxo-6-[(1S,2R)-2-[(2R)-2-phenylazetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@H]4N4CC[C@@H]4c4ccccc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H31N3O4/c32-26-13-12-24(27(33)29-26)31-17-19-16-20(10-11-21(19)28(31)34)35-25-9-5-4-8-23(25)30-15-14-22(30)18-6-2-1-3-7-18/h1-3,6-7,10-11,16,22-25H,4-5,8-9,12-15,17H2,(H,29,32,33)/t22-,23-,24?,25+/m1/s1
• InChIKey: KODSUWFQBIOQCO-IOZDFCLQSA-N
• XLogP: 3.58
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-oxo-6-[(1S,2R)-2-[(2R)-2-phenylazetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 169030293) is 3-[3-oxo-6-[(1S,2R)-2-[(2R)-2-phenylazetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-oxo-6-[(1S,2R)-2-[(2R)-2-phenylazetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(O[C@H]4CCCC[C@H]4N4CC[C@@H]4c4ccccc4)ccc3C2=O)C(=O)N1.

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

The InChIKey is KODSUWFQBIOQCO-IOZDFCLQSA-N. The full InChI is InChI=1S/C28H31N3O4/c32-26-13-12-24(27(33)29-26)31-17-19-16-20(10-11-21(19)28(31)34)35-25-9-5-4-8-23(25)30-15-14-22(30)18-6-2-1-3-7-18/h1-3,6-7,10-11,16,22-25H,4-5,8-9,12-15,17H2,(H,29,32,33)/t22-,23-,24?,25+/m1/s1.

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

3-[3-oxo-6-[(1S,2R)-2-[(2R)-2-phenylazetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 473.57 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[(1S,2R)-2-[(2R)-2-phenylazetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 169030293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).