4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one

C33H43ClN6O4 — CID 44586439

About 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one

4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one (PubChem CID 44586439) has the molecular formula C33H43ClN6O4 and a molecular weight of 623.20 g/mol. Its IUPAC name is 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one
• PubChem CID: 44586439
• Molecular Formula: C33H43ClN6O4
• Molecular Weight: 623.20 g/mol
• Exact Mass: 622.30
• IUPAC Name: 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one
• SMILES: COc1ccccc1N1CCN(CCCCCn2ncc(N3CCN(CC4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1
• InChI: InChI=1S/C33H43ClN6O4/c1-42-29-10-4-3-9-27(29)38-19-15-36(16-20-38)13-7-2-8-14-40-33(41)32(34)28(23-35-40)39-21-17-37(18-22-39)24-26-25-43-30-11-5-6-12-31(30)44-26/h3-6,9-12,23,26H,2,7-8,13-22,24-25H2,1H3
• InChIKey: XFTOWNWQVDHKFQ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 75.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.20
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one?

The IUPAC name of 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one (CID 44586439) is 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one.

What is the SMILES notation for 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one?

The canonical SMILES for 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one is COc1ccccc1N1CCN(CCCCCn2ncc(N3CCN(CC4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1.

What is the InChIKey of 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one?

The InChIKey is XFTOWNWQVDHKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43ClN6O4/c1-42-29-10-4-3-9-27(29)38-19-15-36(16-20-38)13-7-2-8-14-40-33(41)32(34)28(23-35-40)39-21-17-37(18-22-39)24-26-25-43-30-11-5-6-12-31(30)44-26/h3-6,9-12,23,26H,2,7-8,13-22,24-25H2,1H3.

What are the key properties of 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one?

4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one has a molecular weight of 623.20 g/mol, XLogP of 3.86, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one is sourced from PubChem (CID 44586439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).