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

C23H29N3O5 — CID 146296848

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

3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146296848) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146296848
• Molecular Formula: C23H29N3O5
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.21
• IUPAC Name: 3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COC1CN(C2CCCCC2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C23H29N3O5/c1-30-16-12-25(13-16)18-4-2-3-5-20(18)31-15-6-7-17-14(10-15)11-26(23(17)29)19-8-9-21(27)24-22(19)28/h6-7,10,16,18-20H,2-5,8-9,11-13H2,1H3,(H,24,27,28)
• InChIKey: QZMDZJBRBIRBHV-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	1.47
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-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146296848) is 3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COC1CN(C2CCCCC2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.

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

The InChIKey is QZMDZJBRBIRBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-30-16-12-25(13-16)18-4-2-3-5-20(18)31-15-6-7-17-14(10-15)11-26(23(17)29)19-8-9-21(27)24-22(19)28/h6-7,10,16,18-20H,2-5,8-9,11-13H2,1H3,(H,24,27,28).

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

3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 427.50 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-(3-methoxyazetidin-1-yl)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146296848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).