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

C28H36N4O5 — CID 177087676

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

3-[3-oxo-6-[(2S)-2-[3-(piperidine-1-carbonyl)azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177087676) has the molecular formula C28H36N4O5 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-[3-oxo-6-[(2S)-2-[3-(piperidine-1-carbonyl)azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[(2S)-2-[3-(piperidine-1-carbonyl)azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177087676
• Molecular Formula: C28H36N4O5
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.27
• IUPAC Name: 3-[3-oxo-6-[(2S)-2-[3-(piperidine-1-carbonyl)azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC4CCCC[C@@H]4N4CC(C(=O)N5CCCCC5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H36N4O5/c33-25-11-10-23(26(34)29-25)32-17-18-14-20(8-9-21(18)28(32)36)37-24-7-3-2-6-22(24)31-15-19(16-31)27(35)30-12-4-1-5-13-30/h8-9,14,19,22-24H,1-7,10-13,15-17H2,(H,29,33,34)/t22-,23?,24?/m0/s1
• InChIKey: IXENVIMFMASDCH-BOMBAVFCSA-N
• XLogP: 2.08
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-oxo-6-[(2S)-2-[3-(piperidine-1-carbonyl)azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177087676) is 3-[3-oxo-6-[(2S)-2-[3-(piperidine-1-carbonyl)azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-oxo-6-[(2S)-2-[3-(piperidine-1-carbonyl)azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC4CCCC[C@@H]4N4CC(C(=O)N5CCCCC5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is IXENVIMFMASDCH-BOMBAVFCSA-N. The full InChI is InChI=1S/C28H36N4O5/c33-25-11-10-23(26(34)29-25)32-17-18-14-20(8-9-21(18)28(32)36)37-24-7-3-2-6-22(24)31-15-19(16-31)27(35)30-12-4-1-5-13-30/h8-9,14,19,22-24H,1-7,10-13,15-17H2,(H,29,33,34)/t22-,23?,24?/m0/s1.

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

3-[3-oxo-6-[(2S)-2-[3-(piperidine-1-carbonyl)azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 508.62 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-6-[(2S)-2-[3-(piperidine-1-carbonyl)azetidin-1-yl]cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177087676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).