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

C28H34N6O2 — CID 11733636

IUPAC6-(benzimidazol-1-yl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]pyridazin-3-one
SMILESCOc1ccccc1N1CCN(CCCCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1
InChIInChI=1S/C28H34N6O2/c1-36-26-13-7-6-12-25(26)32-20-18-31(19-21-32)16-8-2-3-9-17-34-28(35)15-14-27(30-34)33-22-29-23-10-4-5-11-24(23)33/h4-7,10-15,22H,2-3,8-9,16-21H2,1H3
InChIKeyNGAJEFYPJKOEID-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.97
Rot. Bonds10

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

6-(benzimidazol-1-yl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]pyridazin-3-one (PubChem CID 11733636) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(benzimidazol-1-yl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]pyridazin-3-one
PubChem CID11733636
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name6-(benzimidazol-1-yl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]pyridazin-3-one
SMILESCOc1ccccc1N1CCN(CCCCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1
InChIInChI=1S/C28H34N6O2/c1-36-26-13-7-6-12-25(26)32-20-18-31(19-21-32)16-8-2-3-9-17-34-28(35)15-14-27(30-34)33-22-29-23-10-4-5-11-24(23)33/h4-7,10-15,22H,2-3,8-9,16-21H2,1H3
InChIKeyNGAJEFYPJKOEID-UHFFFAOYSA-N
XLogP3.97
TPSA68.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.97
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-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]pyridazin-3-one?
The IUPAC name of 6-(benzimidazol-1-yl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]pyridazin-3-one (CID 11733636) is 6-(benzimidazol-1-yl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]pyridazin-3-one.
What is the SMILES notation for 6-(benzimidazol-1-yl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]pyridazin-3-one?
The canonical SMILES for 6-(benzimidazol-1-yl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]pyridazin-3-one is COc1ccccc1N1CCN(CCCCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1.
What is the InChIKey of 6-(benzimidazol-1-yl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]pyridazin-3-one?
The InChIKey is NGAJEFYPJKOEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-36-26-13-7-6-12-25(26)32-20-18-31(19-21-32)16-8-2-3-9-17-34-28(35)15-14-27(30-34)33-22-29-23-10-4-5-11-24(23)33/h4-7,10-15,22H,2-3,8-9,16-21H2,1H3.
What are the key properties of 6-(benzimidazol-1-yl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]pyridazin-3-one?
6-(benzimidazol-1-yl)-2-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]pyridazin-3-one has a molecular weight of 486.62 g/mol, XLogP of 3.97, 10 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-[6-[4-(2-methoxyphenyl)piperazin-1-yl]hexyl]pyridazin-3-one is sourced from PubChem (CID 11733636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).