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

C29H30N8O3 — CID 59113448

About 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-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-methyl-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 59113448) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-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-methyl-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 59113448
• Molecular Formula: C29H30N8O3
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.24
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: Cc1cnc(-c2cnc(N3CCNCC3)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C29H30N8O3/c1-19-15-33-25(22-17-32-23(18-31-22)35-9-7-30-8-10-35)26-24(19)21(16-34-26)27(38)29(40)37-13-11-36(12-14-37)28(39)20-5-3-2-4-6-20/h2-6,15-18,30,34H,7-14H2,1H3
• InChIKey: YVBALYRRPUJLGV-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 127.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
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-[4-methyl-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-methyl-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 59113448) is 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-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-methyl-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-methyl-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is Cc1cnc(-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-methyl-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is YVBALYRRPUJLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3/c1-19-15-33-25(22-17-32-23(18-31-22)35-9-7-30-8-10-35)26-24(19)21(16-34-26)27(38)29(40)37-13-11-36(12-14-37)28(39)20-5-3-2-4-6-20/h2-6,15-18,30,34H,7-14H2,1H3.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-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-methyl-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 538.61 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(5-piperazin-1-ylpyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 59113448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).