4-chloro-5-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one

C33H45ClN6O4 — CID 15549348

About 4-chloro-5-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one

4-chloro-5-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one (PubChem CID 15549348) has the molecular formula C33H45ClN6O4 and a molecular weight of 625.21 g/mol. Its IUPAC name is 4-chloro-5-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 4-chloro-5-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one
• PubChem CID: 15549348
• Molecular Formula: C33H45ClN6O4
• Molecular Weight: 625.21 g/mol
• Exact Mass: 624.32
• IUPAC Name: 4-chloro-5-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one
• SMILES: COc1ccccc1OCCN1CCN(c2cnn(CCCCCN3CCN(c4ccccc4OC)CC3)c(=O)c2Cl)CC1
• InChI: InChI=1S/C33H45ClN6O4/c1-42-29-11-5-4-10-27(29)38-20-16-36(17-21-38)14-8-3-9-15-40-33(41)32(34)28(26-35-40)39-22-18-37(19-23-39)24-25-44-31-13-7-6-12-30(31)43-2/h4-7,10-13,26H,3,8-9,14-25H2,1-2H3
• InChIKey: NFJIMCVKJFRLCU-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 75.54 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.21
LogP ≤ 5	4.11
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-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one?

The IUPAC name of 4-chloro-5-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one (CID 15549348) is 4-chloro-5-[4-[2-(2-methoxyphenoxy)ethyl]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-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one?

The canonical SMILES for 4-chloro-5-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one is COc1ccccc1OCCN1CCN(c2cnn(CCCCCN3CCN(c4ccccc4OC)CC3)c(=O)c2Cl)CC1.

What is the InChIKey of 4-chloro-5-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one?

The InChIKey is NFJIMCVKJFRLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45ClN6O4/c1-42-29-11-5-4-10-27(29)38-20-16-36(17-21-38)14-8-3-9-15-40-33(41)32(34)28(26-35-40)39-22-18-37(19-23-39)24-25-44-31-13-7-6-12-30(31)43-2/h4-7,10-13,26H,3,8-9,14-25H2,1-2H3.

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

4-chloro-5-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one has a molecular weight of 625.21 g/mol, XLogP of 4.11, 14 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-(2-methoxyphenoxy)ethyl]piperazin-1-yl]-2-[5-[4-(2-methoxyphenyl)piperazin-1-yl]pentyl]pyridazin-3-one is sourced from PubChem (CID 15549348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).