3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

C21H30N6O3 — CID 20957183

About 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one

3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 20957183) has the molecular formula C21H30N6O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• PubChem CID: 20957183
• Molecular Formula: C21H30N6O3
• Molecular Weight: 414.51 g/mol
• Exact Mass: 414.24
• IUPAC Name: 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
• SMILES: CC1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1
• InChI: InChI=1S/C21H30N6O3/c1-16-6-10-26(11-7-16)20(28)5-4-18-23-22-17-2-3-19(24-27(17)18)25-12-8-21(9-13-25)29-14-15-30-21/h2-3,16H,4-15H2,1H3
• InChIKey: HPVQQBIHZJFCCI-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 85.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.51
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?

The IUPAC name of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 20957183) is 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one.

What is the SMILES notation for 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?

The canonical SMILES for 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is CC1CCN(C(=O)CCc2nnc3ccc(N4CCC5(CC4)OCCO5)nn23)CC1.

What is the InChIKey of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?

The InChIKey is HPVQQBIHZJFCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O3/c1-16-6-10-26(11-7-16)20(28)5-4-18-23-22-17-2-3-19(24-27(17)18)25-12-8-21(9-13-25)29-14-15-30-21/h2-3,16H,4-15H2,1H3.

What are the key properties of 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one?

3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 414.51 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 20957183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).