3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O3 — CID 167734382

About 3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167734382) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167734382
• Molecular Formula: C21H28N4O3
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.22
• IUPAC Name: 3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCN(Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CC1CCCN1
• InChI: InChI=1S/C21H28N4O3/c1-2-24(12-15-6-4-10-22-15)11-14-5-3-7-16-17(14)13-25(21(16)28)18-8-9-19(26)23-20(18)27/h3,5,7,15,18,22H,2,4,6,8-13H2,1H3,(H,23,26,27)
• InChIKey: ROXNABMSXHQICH-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	2
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-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167734382) is 3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCN(Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)CC1CCCN1.

What is the InChIKey of 3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ROXNABMSXHQICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-2-24(12-15-6-4-10-22-15)11-14-5-3-7-16-17(14)13-25(21(16)28)18-8-9-19(26)23-20(18)27/h3,5,7,15,18,22H,2,4,6,8-13H2,1H3,(H,23,26,27).

What are the key properties of 3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[ethyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167734382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).