3-[3-oxo-6-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

C27H30N4O4 — CID 166469709

About 3-[3-oxo-6-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-6-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 166469709) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is 3-[3-oxo-6-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-6-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 166469709
• Molecular Formula: C27H30N4O4
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.23
• IUPAC Name: 3-[3-oxo-6-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(OC4CCCCC4N4CC(c5ccccn5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H30N4O4/c32-25-11-10-23(26(33)29-25)31-16-17-13-19(8-9-20(17)27(31)34)35-24-7-2-1-6-22(24)30-14-18(15-30)21-5-3-4-12-28-21/h3-5,8-9,12-13,18,22-24H,1-2,6-7,10-11,14-16H2,(H,29,32,33)
• InChIKey: XTXALYZRCOTRKD-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 91.84 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	474.56
LogP ≤ 5	2.63
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-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[3-oxo-6-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione (CID 166469709) is 3-[3-oxo-6-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-oxo-6-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC4CCCCC4N4CC(c5ccccn5)C4)ccc3C2=O)C(=O)N1.

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

The InChIKey is XTXALYZRCOTRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4/c32-25-11-10-23(26(33)29-25)31-16-17-13-19(8-9-20(17)27(31)34)35-24-7-2-1-6-22(24)30-14-18(15-30)21-5-3-4-12-28-21/h3-5,8-9,12-13,18,22-24H,1-2,6-7,10-11,14-16H2,(H,29,32,33).

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

3-[3-oxo-6-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 474.56 g/mol, XLogP of 2.63, 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-[2-(3-pyridin-2-ylazetidin-1-yl)cyclohexyl]oxy-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 166469709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).