1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,2,4-triazole-3-carboxamide

C25H24N8O5 — CID 15958809

About 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,2,4-triazole-3-carboxamide

1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 15958809) has the molecular formula C25H24N8O5 and a molecular weight of 516.52 g/mol. Its IUPAC name is 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 15958809
• Molecular Formula: C25H24N8O5
• Molecular Weight: 516.52 g/mol
• Exact Mass: 516.19
• IUPAC Name: 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,2,4-triazole-3-carboxamide
• SMILES: CNC(=O)c1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
• InChI: InChI=1S/C25H24N8O5/c1-26-23(35)21-29-14-33(30-21)22-19-18(17(38-2)13-28-22)16(12-27-19)20(34)25(37)32-10-8-31(9-11-32)24(36)15-6-4-3-5-7-15/h3-7,12-14,27H,8-11H2,1-2H3,(H,26,35)
• InChIKey: LPBPBZMEDCVWJR-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 155.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.52
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,2,4-triazole-3-carboxamide?

The IUPAC name of 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,2,4-triazole-3-carboxamide (CID 15958809) is 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,2,4-triazole-3-carboxamide is CNC(=O)c1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.

What is the InChIKey of 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,2,4-triazole-3-carboxamide?

The InChIKey is LPBPBZMEDCVWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O5/c1-26-23(35)21-29-14-33(30-21)22-19-18(17(38-2)13-28-22)16(12-27-19)20(34)25(37)32-10-8-31(9-11-32)24(36)15-6-4-3-5-7-15/h3-7,12-14,27H,8-11H2,1-2H3,(H,26,35).

What are the key properties of 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,2,4-triazole-3-carboxamide?

1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 516.52 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 15958809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).