3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H30N4O3 — CID 167730538

About 3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167730538) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167730538
• Molecular Formula: C26H30N4O3
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.23
• IUPAC Name: 3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3c(CN(Cc4ccccc4)C4CCNCC4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H30N4O3/c31-24-10-9-23(25(32)28-24)30-17-22-19(7-4-8-21(22)26(30)33)16-29(20-11-13-27-14-12-20)15-18-5-2-1-3-6-18/h1-8,20,23,27H,9-17H2,(H,28,31,32)
• InChIKey: DTVRGZDPYJMABE-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	2.20
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-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167730538) is 3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN(Cc4ccccc4)C4CCNCC4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is DTVRGZDPYJMABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c31-24-10-9-23(25(32)28-24)30-17-22-19(7-4-8-21(22)26(30)33)16-29(20-11-13-27-14-12-20)15-18-5-2-1-3-6-18/h1-8,20,23,27H,9-17H2,(H,28,31,32).

What are the key properties of 3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 446.55 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[benzyl(piperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167730538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).