1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide

C25H28N8O4 — CID 166428172

About 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide

1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide (PubChem CID 166428172) has the molecular formula C25H28N8O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide
• PubChem CID: 166428172
• Molecular Formula: C25H28N8O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.22
• IUPAC Name: 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide
• SMILES: CC(C)CN(Cc1cnn(C)c1)C(=O)c1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1
• InChI: InChI=1S/C25H28N8O4/c1-15(2)10-31(12-16-9-26-30(3)11-16)25(37)20-14-33(29-28-20)18-5-4-17-13-32(24(36)19(17)8-18)21-6-7-22(34)27-23(21)35/h4-5,8-9,11,14-15,21H,6-7,10,12-13H2,1-3H3,(H,27,34,35)
• InChIKey: BZJQRBFTRRMTKR-UHFFFAOYSA-N
• XLogP: 1.06
• TPSA: 135.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	1.06
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 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide?

The IUPAC name of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide (CID 166428172) is 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide is CC(C)CN(Cc1cnn(C)c1)C(=O)c1cn(-c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)nn1.

What is the InChIKey of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide?

The InChIKey is BZJQRBFTRRMTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O4/c1-15(2)10-31(12-16-9-26-30(3)11-16)25(37)20-14-33(29-28-20)18-5-4-17-13-32(24(36)19(17)8-18)21-6-7-22(34)27-23(21)35/h4-5,8-9,11,14-15,21H,6-7,10,12-13H2,1-3H3,(H,27,34,35).

What are the key properties of 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide?

1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 166428172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).