3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one

C26H35ClN6O2 — CID 122337025

About 3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one

3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one (PubChem CID 122337025) has the molecular formula C26H35ClN6O2 and a molecular weight of 499.06 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one
• PubChem CID: 122337025
• Molecular Formula: C26H35ClN6O2
• Molecular Weight: 499.06 g/mol
• Exact Mass: 498.25
• IUPAC Name: 3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one
• SMILES: O=C(CCc1cccc(Cl)c1)N1CCN(c2ccc(N3CCN(CC4CCCO4)CC3)nn2)CC1
• InChI: InChI=1S/C26H35ClN6O2/c27-22-4-1-3-21(19-22)6-9-26(34)33-16-14-32(15-17-33)25-8-7-24(28-29-25)31-12-10-30(11-13-31)20-23-5-2-18-35-23/h1,3-4,7-8,19,23H,2,5-6,9-18,20H2
• InChIKey: HABKWNKFGOUCSU-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.06
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one?

The IUPAC name of 3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one (CID 122337025) is 3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one.

What is the SMILES notation for 3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one?

The canonical SMILES for 3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one is O=C(CCc1cccc(Cl)c1)N1CCN(c2ccc(N3CCN(CC4CCCO4)CC3)nn2)CC1.

What is the InChIKey of 3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one?

The InChIKey is HABKWNKFGOUCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN6O2/c27-22-4-1-3-21(19-22)6-9-26(34)33-16-14-32(15-17-33)25-8-7-24(28-29-25)31-12-10-30(11-13-31)20-23-5-2-18-35-23/h1,3-4,7-8,19,23H,2,5-6,9-18,20H2.

What are the key properties of 3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one?

3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one has a molecular weight of 499.06 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 122337025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).