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

C19H26N6O3 — CID 20903803

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

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one (PubChem CID 20903803) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one
• PubChem CID: 20903803
• Molecular Formula: C19H26N6O3
• Molecular Weight: 386.46 g/mol
• Exact Mass: 386.21
• IUPAC Name: 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one
• SMILES: O=C(CCc1nnc2ccc(N3CCCC3)nn12)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C19H26N6O3/c26-18(24-11-7-19(8-12-24)27-13-14-28-19)6-5-16-21-20-15-3-4-17(22-25(15)16)23-9-1-2-10-23/h3-4H,1-2,5-14H2
• InChIKey: NCNAWMOYINBKQL-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 85.09 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.46
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one (CID 20903803) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one.

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

The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one is O=C(CCc1nnc2ccc(N3CCCC3)nn12)N1CCC2(CC1)OCCO2.

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

The InChIKey is NCNAWMOYINBKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c26-18(24-11-7-19(8-12-24)27-13-14-28-19)6-5-16-21-20-15-3-4-17(22-25(15)16)23-9-1-2-10-23/h3-4H,1-2,5-14H2.

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

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one has a molecular weight of 386.46 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-(6-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one is sourced from PubChem (CID 20903803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).