1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]ethane-1,2-dione

C26H25N6O4+ — CID 59113450

About 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]ethane-1,2-dione (PubChem CID 59113450) has the molecular formula C26H25N6O4+ and a molecular weight of 485.52 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]ethane-1,2-dione
• PubChem CID: 59113450
• Molecular Formula: C26H25N6O4+
• Molecular Weight: 485.52 g/mol
• Exact Mass: 485.19
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]ethane-1,2-dione
• SMILES: Cc1c[nH+]c(-c2cn(C)c(=O)cn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C26H24N6O4/c1-16-12-28-22(19-15-30(2)20(33)14-27-19)23-21(16)18(13-29-23)24(34)26(36)32-10-8-31(9-11-32)25(35)17-6-4-3-5-7-17/h3-7,12-15,29H,8-11H2,1-2H3/p+1
• InChIKey: LAXVWICNSJBTMX-UHFFFAOYSA-O
• XLogP: 1.22
• TPSA: 122.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.52
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]ethane-1,2-dione (CID 59113450) is 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]ethane-1,2-dione is Cc1c[nH+]c(-c2cn(C)c(=O)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-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]ethane-1,2-dione?

The InChIKey is LAXVWICNSJBTMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24N6O4/c1-16-12-28-22(19-15-30(2)20(33)14-27-19)23-21(16)18(13-29-23)24(34)26(36)32-10-8-31(9-11-32)25(35)17-6-4-3-5-7-17/h3-7,12-15,29H,8-11H2,1-2H3/p+1.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]ethane-1,2-dione?

1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]ethane-1,2-dione has a molecular weight of 485.52 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-methyl-7-(4-methyl-5-oxopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]ethane-1,2-dione is sourced from PubChem (CID 59113450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).