2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one

C22H32N6O — CID 126937030

About 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one

2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one (PubChem CID 126937030) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one.

Molecular Properties

• Compound Name: 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
• PubChem CID: 126937030
• Molecular Formula: C22H32N6O
• Molecular Weight: 396.54 g/mol
• Exact Mass: 396.26
• IUPAC Name: 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
• SMILES: Cc1cc(C)n(-c2ccc(=O)n(C3CCC(NC4CN5CCC4CC5)CC3)n2)n1
• InChI: InChI=1S/C22H32N6O/c1-15-13-16(2)27(24-15)21-7-8-22(29)28(25-21)19-5-3-18(4-6-19)23-20-14-26-11-9-17(20)10-12-26/h7-8,13,17-20,23H,3-6,9-12,14H2,1-2H3
• InChIKey: DFJMBTJGOYQFEY-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.54
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?

The IUPAC name of 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one (CID 126937030) is 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one.

What is the SMILES notation for 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?

The canonical SMILES for 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one is Cc1cc(C)n(-c2ccc(=O)n(C3CCC(NC4CN5CCC4CC5)CC3)n2)n1.

What is the InChIKey of 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?

The InChIKey is DFJMBTJGOYQFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-15-13-16(2)27(24-15)21-7-8-22(29)28(25-21)19-5-3-18(4-6-19)23-20-14-26-11-9-17(20)10-12-26/h7-8,13,17-20,23H,3-6,9-12,14H2,1-2H3.

What are the key properties of 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?

2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one has a molecular weight of 396.54 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-azabicyclo[2.2.2]octan-3-ylamino)cyclohexyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 126937030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).