1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one

C22H34N6O — CID 126910752

About 1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one

1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one (PubChem CID 126910752) has the molecular formula C22H34N6O and a molecular weight of 398.56 g/mol. Its IUPAC name is 1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one.

Molecular Properties

• Compound Name: 1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one
• PubChem CID: 126910752
• Molecular Formula: C22H34N6O
• Molecular Weight: 398.56 g/mol
• Exact Mass: 398.28
• IUPAC Name: 1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one
• SMILES: CC(C)(C)c1ccc2nnc(C3CCN(CCN4CCCCCC4=O)CC3)n2n1
• InChI: InChI=1S/C22H34N6O/c1-22(2,3)18-8-9-19-23-24-21(28(19)25-18)17-10-13-26(14-11-17)15-16-27-12-6-4-5-7-20(27)29/h8-9,17H,4-7,10-16H2,1-3H3
• InChIKey: BQQXZOKUNOPIBL-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 66.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.56
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one?

The IUPAC name of 1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one (CID 126910752) is 1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one.

What is the SMILES notation for 1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one?

The canonical SMILES for 1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one is CC(C)(C)c1ccc2nnc(C3CCN(CCN4CCCCCC4=O)CC3)n2n1.

What is the InChIKey of 1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one?

The InChIKey is BQQXZOKUNOPIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O/c1-22(2,3)18-8-9-19-23-24-21(28(19)25-18)17-10-13-26(14-11-17)15-16-27-12-6-4-5-7-20(27)29/h8-9,17H,4-7,10-16H2,1-3H3.

What are the key properties of 1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one?

1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one has a molecular weight of 398.56 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(6-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]ethyl]azepan-2-one is sourced from PubChem (CID 126910752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).