3-[6-[1-(1-ethylpyrrolidin-2-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H29N3O4 — CID 156501059

About 3-[6-[1-(1-ethylpyrrolidin-2-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[1-(1-ethylpyrrolidin-2-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 156501059) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 3-[6-[1-(1-ethylpyrrolidin-2-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-(1-ethylpyrrolidin-2-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 156501059
• Molecular Formula: C22H29N3O4
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.22
• IUPAC Name: 3-[6-[1-(1-ethylpyrrolidin-2-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC(Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C1CCCN1CC
• InChI: InChI=1S/C22H29N3O4/c1-3-19(17-6-5-11-24(17)4-2)29-15-7-8-16-14(12-15)13-25(22(16)28)18-9-10-20(26)23-21(18)27/h7-8,12,17-19H,3-6,9-11,13H2,1-2H3,(H,23,26,27)
• InChIKey: CNDSEMORSVOIGK-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 78.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.49
LogP ≤ 5	2.09
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-[1-(1-ethylpyrrolidin-2-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-(1-ethylpyrrolidin-2-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 156501059) is 3-[6-[1-(1-ethylpyrrolidin-2-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[1-(1-ethylpyrrolidin-2-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCC(Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C1CCCN1CC.

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

The InChIKey is CNDSEMORSVOIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-3-19(17-6-5-11-24(17)4-2)29-15-7-8-16-14(12-15)13-25(22(16)28)18-9-10-20(26)23-21(18)27/h7-8,12,17-19H,3-6,9-11,13H2,1-2H3,(H,23,26,27).

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

3-[6-[1-(1-ethylpyrrolidin-2-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 399.49 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-(1-ethylpyrrolidin-2-yl)propoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 156501059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).