1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone

C20H31N7O2 — CID 126912236

About 1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone

1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone (PubChem CID 126912236) has the molecular formula C20H31N7O2 and a molecular weight of 401.52 g/mol. Its IUPAC name is 1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone
• PubChem CID: 126912236
• Molecular Formula: C20H31N7O2
• Molecular Weight: 401.52 g/mol
• Exact Mass: 401.25
• IUPAC Name: 1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone
• SMILES: CC(=O)N1CCCC(O)(CN2CCC(c3nnc4ccc(N(C)C)nn34)CC2)C1
• InChI: InChI=1S/C20H31N7O2/c1-15(28)26-10-4-9-20(29,14-26)13-25-11-7-16(8-12-25)19-22-21-17-5-6-18(24(2)3)23-27(17)19/h5-6,16,29H,4,7-14H2,1-3H3
• InChIKey: JEUVKDGNBBGABX-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 90.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.52
LogP ≤ 5	0.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone?

The IUPAC name of 1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone (CID 126912236) is 1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone is CC(=O)N1CCCC(O)(CN2CCC(c3nnc4ccc(N(C)C)nn34)CC2)C1.

What is the InChIKey of 1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone?

The InChIKey is JEUVKDGNBBGABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O2/c1-15(28)26-10-4-9-20(29,14-26)13-25-11-7-16(8-12-25)19-22-21-17-5-6-18(24(2)3)23-27(17)19/h5-6,16,29H,4,7-14H2,1-3H3.

What are the key properties of 1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone?

1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone has a molecular weight of 401.52 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[6-(dimethylamino)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]piperidin-1-yl]methyl]-3-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 126912236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).