4-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]cyclohexan-1-one

C21H32N6O3 — CID 122336748

About 4-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]cyclohexan-1-one

4-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]cyclohexan-1-one (PubChem CID 122336748) has the molecular formula C21H32N6O3 and a molecular weight of 416.53 g/mol. Its IUPAC name is 4-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]cyclohexan-1-one.

Molecular Properties

• Compound Name: 4-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]cyclohexan-1-one
• PubChem CID: 122336748
• Molecular Formula: C21H32N6O3
• Molecular Weight: 416.53 g/mol
• Exact Mass: 416.25
• IUPAC Name: 4-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]cyclohexan-1-one
• SMILES: O=C1CCC(C(=O)N2CCN(c3ccc(N4CCN(CCO)CC4)nn3)CC2)CC1
• InChI: InChI=1S/C21H32N6O3/c28-16-15-24-7-9-25(10-8-24)19-5-6-20(23-22-19)26-11-13-27(14-12-26)21(30)17-1-3-18(29)4-2-17/h5-6,17,28H,1-4,7-16H2
• InChIKey: JLDQPEVBGIJZEJ-UHFFFAOYSA-N
• XLogP: -0.00
• TPSA: 93.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.53
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]cyclohexan-1-one?

The IUPAC name of 4-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]cyclohexan-1-one (CID 122336748) is 4-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]cyclohexan-1-one.

What is the SMILES notation for 4-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]cyclohexan-1-one?

The canonical SMILES for 4-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]cyclohexan-1-one is O=C1CCC(C(=O)N2CCN(c3ccc(N4CCN(CCO)CC4)nn3)CC2)CC1.

What is the InChIKey of 4-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]cyclohexan-1-one?

The InChIKey is JLDQPEVBGIJZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O3/c28-16-15-24-7-9-25(10-8-24)19-5-6-20(23-22-19)26-11-13-27(14-12-26)21(30)17-1-3-18(29)4-2-17/h5-6,17,28H,1-4,7-16H2.

What are the key properties of 4-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]cyclohexan-1-one?

4-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]cyclohexan-1-one has a molecular weight of 416.53 g/mol, XLogP of -0.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazine-1-carbonyl]cyclohexan-1-one is sourced from PubChem (CID 122336748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).