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

C28H30ClN3O4 — CID 166468915

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

3-[6-[(1S,2S)-2-[3-(2-chlorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166468915) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is 3-[6-[(1S,2S)-2-[3-(2-chlorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1S,2S)-2-[3-(2-chlorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166468915
• Molecular Formula: C28H30ClN3O4
• Molecular Weight: 508.02 g/mol
• Exact Mass: 507.19
• IUPAC Name: 3-[6-[(1S,2S)-2-[3-(2-chlorophenyl)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(c5ccccc5Cl)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H30ClN3O4/c29-22-6-2-1-5-20(22)18-14-31(15-18)23-7-3-4-8-25(23)36-19-9-10-21-17(13-19)16-32(28(21)35)24-11-12-26(33)30-27(24)34/h1-2,5-6,9-10,13,18,23-25H,3-4,7-8,11-12,14-16H2,(H,30,33,34)/t23-,24?,25-/m0/s1
• InChIKey: XCINFRYXVWFEQQ-PFIFLBKHSA-N
• XLogP: 3.89
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.02
LogP ≤ 5	3.89
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-[6-[(1S,2S)-2-[3-(2-chlorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1S,2S)-2-[3-(2-chlorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166468915) is 3-[6-[(1S,2S)-2-[3-(2-chlorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[(1S,2S)-2-[3-(2-chlorophenyl)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(c5ccccc5Cl)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is XCINFRYXVWFEQQ-PFIFLBKHSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c29-22-6-2-1-5-20(22)18-14-31(15-18)23-7-3-4-8-25(23)36-19-9-10-21-17(13-19)16-32(28(21)35)24-11-12-26(33)30-27(24)34/h1-2,5-6,9-10,13,18,23-25H,3-4,7-8,11-12,14-16H2,(H,30,33,34)/t23-,24?,25-/m0/s1.

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

3-[6-[(1S,2S)-2-[3-(2-chlorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 508.02 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1S,2S)-2-[3-(2-chlorophenyl)azetidin-1-yl]cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166468915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).