1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone

C25H30N6O3 — CID 46326774

About 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone (PubChem CID 46326774) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
• PubChem CID: 46326774
• Molecular Formula: C25H30N6O3
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.24
• IUPAC Name: 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone
• SMILES: Cc1cccc(-c2nnc3ccc(N4CCC(C(=O)N5CCC6(CC5)OCCO6)CC4)nn23)c1
• InChI: InChI=1S/C25H30N6O3/c1-18-3-2-4-20(17-18)23-27-26-21-5-6-22(28-31(21)23)29-11-7-19(8-12-29)24(32)30-13-9-25(10-14-30)33-15-16-34-25/h2-6,17,19H,7-16H2,1H3
• InChIKey: BGWKODVUGDGOSO-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 85.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone (CID 46326774) is 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone.

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

The canonical SMILES for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone is Cc1cccc(-c2nnc3ccc(N4CCC(C(=O)N5CCC6(CC5)OCCO6)CC4)nn23)c1.

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

The InChIKey is BGWKODVUGDGOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-18-3-2-4-20(17-18)23-27-26-21-5-6-22(28-31(21)23)29-11-7-19(8-12-29)24(32)30-13-9-25(10-14-30)33-15-16-34-25/h2-6,17,19H,7-16H2,1H3.

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

1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone has a molecular weight of 462.55 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dioxa-8-azaspiro[4.5]decan-8-yl-[1-[3-(3-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 46326774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).