6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one

C29H36N6O2 — CID 10962155

About 6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one

6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one (PubChem CID 10962155) has the molecular formula C29H36N6O2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one
• PubChem CID: 10962155
• Molecular Formula: C29H36N6O2
• Molecular Weight: 500.65 g/mol
• Exact Mass: 500.29
• IUPAC Name: 6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one
• SMILES: COc1ccccc1N1CCN(CCCCCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1
• InChI: InChI=1S/C29H36N6O2/c1-37-27-14-8-7-13-26(27)33-21-19-32(20-22-33)17-9-3-2-4-10-18-35-29(36)16-15-28(31-35)34-23-30-24-11-5-6-12-25(24)34/h5-8,11-16,23H,2-4,9-10,17-22H2,1H3
• InChIKey: NIQPANALRLHZSV-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 68.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.65
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one?

The IUPAC name of 6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one (CID 10962155) is 6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one.

What is the SMILES notation for 6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one?

The canonical SMILES for 6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one is COc1ccccc1N1CCN(CCCCCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1.

What is the InChIKey of 6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one?

The InChIKey is NIQPANALRLHZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O2/c1-37-27-14-8-7-13-26(27)33-21-19-32(20-22-33)17-9-3-2-4-10-18-35-29(36)16-15-28(31-35)34-23-30-24-11-5-6-12-25(24)34/h5-8,11-16,23H,2-4,9-10,17-22H2,1H3.

What are the key properties of 6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one?

6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one has a molecular weight of 500.65 g/mol, XLogP of 4.36, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one is sourced from PubChem (CID 10962155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).