2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone

C20H21N5O3 — CID 126855939

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone (PubChem CID 126855939) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
• PubChem CID: 126855939
• Molecular Formula: C20H21N5O3
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.16
• IUPAC Name: 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone
• SMILES: Cc1ccc2nnc(C3CCN(C(=O)C4COc5ccccc5O4)CC3)n2n1
• InChI: InChI=1S/C20H21N5O3/c1-13-6-7-18-21-22-19(25(18)23-13)14-8-10-24(11-9-14)20(26)17-12-27-15-4-2-3-5-16(15)28-17/h2-7,14,17H,8-12H2,1H3
• InChIKey: VGUATRODWZTIKA-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 81.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone (CID 126855939) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone.

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

The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone is Cc1ccc2nnc(C3CCN(C(=O)C4COc5ccccc5O4)CC3)n2n1.

What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone?

The InChIKey is VGUATRODWZTIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-13-6-7-18-21-22-19(25(18)23-13)14-8-10-24(11-9-14)20(26)17-12-27-15-4-2-3-5-16(15)28-17/h2-7,14,17H,8-12H2,1H3.

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

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone has a molecular weight of 379.42 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 126855939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).