3-[6-[2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C28H31N3O6 — CID 146296609

About 3-[6-[2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146296609) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[6-[2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146296609
• Molecular Formula: C28H31N3O6
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.22
• IUPAC Name: 3-[6-[2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1ccccc1OC1CN(C2CCCC2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1
• InChI: InChI=1S/C28H31N3O6/c1-35-24-6-2-3-7-25(24)37-19-15-30(16-19)21-5-4-8-23(21)36-18-9-10-20-17(13-18)14-31(28(20)34)22-11-12-26(32)29-27(22)33/h2-3,6-7,9-10,13,19,21-23H,4-5,8,11-12,14-16H2,1H3,(H,29,32,33)
• InChIKey: OAOFODLPHOLDQV-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[6-[2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146296609) is 3-[6-[2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccccc1OC1CN(C2CCCC2Oc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C1.

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

The InChIKey is OAOFODLPHOLDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6/c1-35-24-6-2-3-7-25(24)37-19-15-30(16-19)21-5-4-8-23(21)36-18-9-10-20-17(13-18)14-31(28(20)34)22-11-12-26(32)29-27(22)33/h2-3,6-7,9-10,13,19,21-23H,4-5,8,11-12,14-16H2,1H3,(H,29,32,33).

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

3-[6-[2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 505.57 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclopentyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146296609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).