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

C26H26N8O5 — CID 15958810

About 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-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,N-dimethyl-1,2,4-triazole-3-carboxamide (PubChem CID 15958810) has the molecular formula C26H26N8O5 and a molecular weight of 530.55 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,N-dimethyl-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,N-dimethyl-1,2,4-triazole-3-carboxamide
• PubChem CID: 15958810
• Molecular Formula: C26H26N8O5
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.20
• IUPAC Name: 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1,2,4-triazole-3-carboxamide
• SMILES: COc1cnc(-n2cnc(C(=O)N(C)C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C26H26N8O5/c1-31(2)26(38)22-29-15-34(30-22)23-20-19(18(39-3)14-28-23)17(13-27-20)21(35)25(37)33-11-9-32(10-12-33)24(36)16-7-5-4-6-8-16/h4-8,13-15,27H,9-12H2,1-3H3
• InChIKey: KANURWPGQVIXPX-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 146.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	1
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,N-dimethyl-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,N-dimethyl-1,2,4-triazole-3-carboxamide (CID 15958810) is 1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-1,2,4-triazole-3-carboxamide is COc1cnc(-n2cnc(C(=O)N(C)C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.

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,N-dimethyl-1,2,4-triazole-3-carboxamide?

The InChIKey is KANURWPGQVIXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O5/c1-31(2)26(38)22-29-15-34(30-22)23-20-19(18(39-3)14-28-23)17(13-27-20)21(35)25(37)33-11-9-32(10-12-33)24(36)16-7-5-4-6-8-16/h4-8,13-15,27H,9-12H2,1-3H3.

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,N-dimethyl-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,N-dimethyl-1,2,4-triazole-3-carboxamide has a molecular weight of 530.55 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 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,N-dimethyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 15958810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).