3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H19N7O3 — CID 167754871

About 3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167754871) has the molecular formula C23H19N7O3 and a molecular weight of 441.45 g/mol. Its IUPAC name is 3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167754871
• Molecular Formula: C23H19N7O3
• Molecular Weight: 441.45 g/mol
• Exact Mass: 441.15
• IUPAC Name: 3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(-n4cc(Cn5cnc6ccccc65)nn4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C23H19N7O3/c31-21-8-7-20(22(32)25-21)29-10-14-9-16(5-6-17(14)23(29)33)30-12-15(26-27-30)11-28-13-24-18-3-1-2-4-19(18)28/h1-6,9,12-13,20H,7-8,10-11H2,(H,25,31,32)
• InChIKey: RQBIEERHASRHAV-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 115.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.45
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167754871) is 3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(-n4cc(Cn5cnc6ccccc65)nn4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is RQBIEERHASRHAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O3/c31-21-8-7-20(22(32)25-21)29-10-14-9-16(5-6-17(14)23(29)33)30-12-15(26-27-30)11-28-13-24-18-3-1-2-4-19(18)28/h1-6,9,12-13,20H,7-8,10-11H2,(H,25,31,32).

What are the key properties of 3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 441.45 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-(benzimidazol-1-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167754871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).