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

C24H22N8O4 — CID 167952298

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

3-[3-oxo-5-[4-(3-pyrazin-2-ylpyrrolidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167952298) has the molecular formula C24H22N8O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 3-[3-oxo-5-[4-(3-pyrazin-2-ylpyrrolidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[3-oxo-5-[4-(3-pyrazin-2-ylpyrrolidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167952298
• Molecular Formula: C24H22N8O4
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.18
• IUPAC Name: 3-[3-oxo-5-[4-(3-pyrazin-2-ylpyrrolidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(-n4cc(C(=O)N5CCC(c6cnccn6)C5)nn4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C24H22N8O4/c33-21-4-3-20(22(34)27-21)31-12-14-1-2-16(9-17(14)23(31)35)32-13-19(28-29-32)24(36)30-8-5-15(11-30)18-10-25-6-7-26-18/h1-2,6-7,9-10,13,15,20H,3-5,8,11-12H2,(H,27,33,34)
• InChIKey: WQPXOPMDEJBZSK-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 143.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[3-oxo-5-[4-(3-pyrazin-2-ylpyrrolidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167952298) is 3-[3-oxo-5-[4-(3-pyrazin-2-ylpyrrolidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[3-oxo-5-[4-(3-pyrazin-2-ylpyrrolidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(-n4cc(C(=O)N5CCC(c6cnccn6)C5)nn4)cc3C2=O)C(=O)N1.

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

The InChIKey is WQPXOPMDEJBZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O4/c33-21-4-3-20(22(34)27-21)31-12-14-1-2-16(9-17(14)23(31)35)32-13-19(28-29-32)24(36)30-8-5-15(11-30)18-10-25-6-7-26-18/h1-2,6-7,9-10,13,15,20H,3-5,8,11-12H2,(H,27,33,34).

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

3-[3-oxo-5-[4-(3-pyrazin-2-ylpyrrolidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 486.49 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-oxo-5-[4-(3-pyrazin-2-ylpyrrolidine-1-carbonyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167952298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).