3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C26H24N6O4 — CID 167819524

About 3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167819524) has the molecular formula C26H24N6O4 and a molecular weight of 484.52 g/mol. Its IUPAC name is 3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167819524
• Molecular Formula: C26H24N6O4
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.19
• IUPAC Name: 3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(-n4cc(C(=O)N5CCC5Cc5ccccc5)nn4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H24N6O4/c33-23-9-8-22(24(34)27-23)31-14-17-6-7-19(13-20(17)25(31)35)32-15-21(28-29-32)26(36)30-11-10-18(30)12-16-4-2-1-3-5-16/h1-7,13,15,18,22H,8-12,14H2,(H,27,33,34)
• InChIKey: WPHFIHMOHQVPRP-UHFFFAOYSA-N
• XLogP: 1.49
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	1.49
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-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167819524) is 3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(-n4cc(C(=O)N5CCC5Cc5ccccc5)nn4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WPHFIHMOHQVPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O4/c33-23-9-8-22(24(34)27-23)31-14-17-6-7-19(13-20(17)25(31)35)32-15-21(28-29-32)26(36)30-11-10-18(30)12-16-4-2-1-3-5-16/h1-7,13,15,18,22H,8-12,14H2,(H,27,33,34).

What are the key properties of 3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 484.52 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-(2-benzylazetidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167819524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).