ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate

C18H26N6O3 — CID 20903690

About ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate

ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate (PubChem CID 20903690) has the molecular formula C18H26N6O3 and a molecular weight of 374.45 g/mol. Its IUPAC name is ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate
• PubChem CID: 20903690
• Molecular Formula: C18H26N6O3
• Molecular Weight: 374.45 g/mol
• Exact Mass: 374.21
• IUPAC Name: ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate
• SMILES: CCOC(=O)CNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12
• InChI: InChI=1S/C18H26N6O3/c1-3-27-18(26)12-19-17(25)7-6-15-21-20-14-4-5-16(22-24(14)15)23-10-8-13(2)9-11-23/h4-5,13H,3,6-12H2,1-2H3,(H,19,25)
• InChIKey: BARMXYUGPSDMFX-UHFFFAOYSA-N
• XLogP: 0.97
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.45
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate?

The IUPAC name of ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate (CID 20903690) is ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate.

What is the SMILES notation for ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate?

The canonical SMILES for ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate is CCOC(=O)CNC(=O)CCc1nnc2ccc(N3CCC(C)CC3)nn12.

What is the InChIKey of ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate?

The InChIKey is BARMXYUGPSDMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3/c1-3-27-18(26)12-19-17(25)7-6-15-21-20-14-4-5-16(22-24(14)15)23-10-8-13(2)9-11-23/h4-5,13H,3,6-12H2,1-2H3,(H,19,25).

What are the key properties of ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate?

ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate has a molecular weight of 374.45 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[6-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanoylamino]acetate is sourced from PubChem (CID 20903690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).