1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C29H30N8O4 — CID 15958759

About 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958759) has the molecular formula C29H30N8O4 and a molecular weight of 554.61 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 15958759
• Molecular Formula: C29H30N8O4
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.24
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cnc(-c2cnc(N3CCNCC3)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C29H30N8O4/c1-41-22-17-34-25(21-16-32-23(18-31-21)35-9-7-30-8-10-35)26-24(22)20(15-33-26)27(38)29(40)37-13-11-36(12-14-37)28(39)19-5-3-2-4-6-19/h2-6,15-18,30,33H,7-14H2,1H3
• InChIKey: MTKBHIQGTHSWGB-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 136.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	1.61
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-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958759) is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-c2cnc(N3CCNCC3)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is MTKBHIQGTHSWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O4/c1-41-22-17-34-25(21-16-32-23(18-31-21)35-9-7-30-8-10-35)26-24(22)20(15-33-26)27(38)29(40)37-13-11-36(12-14-37)28(39)19-5-3-2-4-6-19/h2-6,15-18,30,33H,7-14H2,1H3.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 554.61 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).