1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C25H25N7O4 — CID 15958846

About 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958846) has the molecular formula C25H25N7O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 15958846
• Molecular Formula: C25H25N7O4
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.20
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: CCc1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
• InChI: InChI=1S/C25H25N7O4/c1-3-19-28-15-32(29-19)23-21-20(18(36-2)14-27-23)17(13-26-21)22(33)25(35)31-11-9-30(10-12-31)24(34)16-7-5-4-6-8-16/h4-8,13-15,26H,3,9-12H2,1-2H3
• InChIKey: IDKQEBQXTZTGDF-UHFFFAOYSA-N
• XLogP: 1.88
• TPSA: 126.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958846) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CCc1ncn(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is IDKQEBQXTZTGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O4/c1-3-19-28-15-32(29-19)23-21-20(18(36-2)14-27-23)17(13-26-21)22(33)25(35)31-11-9-30(10-12-31)24(34)16-7-5-4-6-8-16/h4-8,13-15,26H,3,9-12H2,1-2H3.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 487.52 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-(3-ethyl-1,2,4-triazol-1-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).