2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile

C26H26N8O3 — CID 166171794

About 2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile

2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 166171794) has the molecular formula C26H26N8O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

• Compound Name: 2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 166171794
• Molecular Formula: C26H26N8O3
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.21
• IUPAC Name: 2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile
• SMILES: COc1cc2nnc(-c3cc(C)on3)n2nc1OCc1ccc2c(n1)CCN(CC1C3CC1(C#N)C3)C2
• InChI: InChI=1S/C26H26N8O3/c1-15-7-21(32-37-15)24-30-29-23-8-22(35-2)25(31-34(23)24)36-13-18-4-3-16-11-33(6-5-20(16)28-18)12-19-17-9-26(19,10-17)14-27/h3-4,7-8,17,19H,5-6,9-13H2,1-2H3
• InChIKey: YISHDIBZLAHEMC-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 127.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile?

The IUPAC name of 2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile (CID 166171794) is 2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile.

What is the SMILES notation for 2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile?

The canonical SMILES for 2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile is COc1cc2nnc(-c3cc(C)on3)n2nc1OCc1ccc2c(n1)CCN(CC1C3CC1(C#N)C3)C2.

What is the InChIKey of 2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile?

The InChIKey is YISHDIBZLAHEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8O3/c1-15-7-21(32-37-15)24-30-29-23-8-22(35-2)25(31-34(23)24)36-13-18-4-3-16-11-33(6-5-20(16)28-18)12-19-17-9-26(19,10-17)14-27/h3-4,7-8,17,19H,5-6,9-13H2,1-2H3.

What are the key properties of 2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile?

2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 498.55 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[7-methoxy-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methyl]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 166171794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).