4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one

C35H47ClN6O4 — CID 10930315

About 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one

4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one (PubChem CID 10930315) has the molecular formula C35H47ClN6O4 and a molecular weight of 651.25 g/mol. Its IUPAC name is 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one
• PubChem CID: 10930315
• Molecular Formula: C35H47ClN6O4
• Molecular Weight: 651.25 g/mol
• Exact Mass: 650.33
• IUPAC Name: 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one
• SMILES: COc1ccccc1N1CCN(CCCCCCCn2ncc(N3CCN(CC4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1
• InChI: InChI=1S/C35H47ClN6O4/c1-44-31-12-6-5-11-29(31)40-21-17-38(18-22-40)15-9-3-2-4-10-16-42-35(43)34(36)30(25-37-42)41-23-19-39(20-24-41)26-28-27-45-32-13-7-8-14-33(32)46-28/h5-8,11-14,25,28H,2-4,9-10,15-24,26-27H2,1H3
• InChIKey: RUJVTASFSBRIDC-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 75.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.25
LogP ≤ 5	4.64
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-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one?

The IUPAC name of 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one (CID 10930315) is 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]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-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one?

The canonical SMILES for 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one is COc1ccccc1N1CCN(CCCCCCCn2ncc(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-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one?

The InChIKey is RUJVTASFSBRIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47ClN6O4/c1-44-31-12-6-5-11-29(31)40-21-17-38(18-22-40)15-9-3-2-4-10-16-42-35(43)34(36)30(25-37-42)41-23-19-39(20-24-41)26-28-27-45-32-13-7-8-14-33(32)46-28/h5-8,11-14,25,28H,2-4,9-10,15-24,26-27H2,1H3.

What are the key properties of 4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one?

4-chloro-5-[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperazin-1-yl]-2-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one has a molecular weight of 651.25 g/mol, XLogP of 4.64, 13 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-[7-[4-(2-methoxyphenyl)piperazin-1-yl]heptyl]pyridazin-3-one is sourced from PubChem (CID 10930315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).