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

C29H36N6O2 — CID 10962155

IUPAC6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one
SMILESCOc1ccccc1N1CCN(CCCCCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1
InChIInChI=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
InChIKeyNIQPANALRLHZSV-UHFFFAOYSA-N
MW500.65 g/mol
LogP4.36
Rot. Bonds11

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 Name6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one
PubChem CID10962155
Molecular FormulaC29H36N6O2
Molecular Weight500.65 g/mol
Exact Mass500.29
IUPAC Name6-(benzimidazol-1-yl)-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one
SMILESCOc1ccccc1N1CCN(CCCCCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1
InChIInChI=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
InChIKeyNIQPANALRLHZSV-UHFFFAOYSA-N
XLogP4.36
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).