2-[[7-[2-[3-[7-methoxy-6-(1,6-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazol-5-yl]ethoxy]-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-6-(3-methoxypropyl)-1,6-naphthyridin-5-one

C42H36N14O8 — CID 156518598

About 2-[[7-[2-[3-[7-methoxy-6-(1,6-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazol-5-yl]ethoxy]-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-6-(3-methoxypropyl)-1,6-naphthyridin-5-one

2-[[7-[2-[3-[7-methoxy-6-(1,6-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazol-5-yl]ethoxy]-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-6-(3-methoxypropyl)-1,6-naphthyridin-5-one (PubChem CID 156518598) has the molecular formula C42H36N14O8 and a molecular weight of 864.84 g/mol. Its IUPAC name is 2-[[7-[2-[3-[7-methoxy-6-(1,6-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazol-5-yl]ethoxy]-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-6-(3-methoxypropyl)-1,6-naphthyridin-5-one.

Molecular Properties

• Compound Name: 2-[[7-[2-[3-[7-methoxy-6-(1,6-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazol-5-yl]ethoxy]-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-6-(3-methoxypropyl)-1,6-naphthyridin-5-one
• PubChem CID: 156518598
• Molecular Formula: C42H36N14O8
• Molecular Weight: 864.84 g/mol
• Exact Mass: 864.28
• IUPAC Name: 2-[[7-[2-[3-[7-methoxy-6-(1,6-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazol-5-yl]ethoxy]-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-6-(3-methoxypropyl)-1,6-naphthyridin-5-one
• SMILES: COCCCn1ccc2nc(COc3nn4c(-c5cc(C)on5)nnc4cc3OCCc3cc(-c4nnc5cc(OC)c(OCc6ccc7cnccc7n6)nn45)no3)ccc2c1=O
• InChI: InChI=1S/C42H36N14O8/c1-24-17-32(52-63-24)38-48-47-37-20-35(41(51-56(37)38)62-23-27-7-8-29-31(45-27)10-14-54(42(29)57)13-4-15-58-2)60-16-11-28-18-33(53-64-28)39-49-46-36-19-34(59-3)40(50-55(36)39)61-22-26-6-5-25-21-43-12-9-30(25)44-26/h5-10,12,14,17-21H,4,11,13,15-16,22-23H2,1-3H3
• InChIKey: YTGKZVPUKLBPHN-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 245.04 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.84
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[2-[3-[7-methoxy-6-(1,6-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazol-5-yl]ethoxy]-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-6-(3-methoxypropyl)-1,6-naphthyridin-5-one?

The IUPAC name of 2-[[7-[2-[3-[7-methoxy-6-(1,6-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazol-5-yl]ethoxy]-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-6-(3-methoxypropyl)-1,6-naphthyridin-5-one (CID 156518598) is 2-[[7-[2-[3-[7-methoxy-6-(1,6-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazol-5-yl]ethoxy]-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-6-(3-methoxypropyl)-1,6-naphthyridin-5-one.

What is the SMILES notation for 2-[[7-[2-[3-[7-methoxy-6-(1,6-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazol-5-yl]ethoxy]-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-6-(3-methoxypropyl)-1,6-naphthyridin-5-one?

The canonical SMILES for 2-[[7-[2-[3-[7-methoxy-6-(1,6-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazol-5-yl]ethoxy]-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-6-(3-methoxypropyl)-1,6-naphthyridin-5-one is COCCCn1ccc2nc(COc3nn4c(-c5cc(C)on5)nnc4cc3OCCc3cc(-c4nnc5cc(OC)c(OCc6ccc7cnccc7n6)nn45)no3)ccc2c1=O.

What is the InChIKey of 2-[[7-[2-[3-[7-methoxy-6-(1,6-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazol-5-yl]ethoxy]-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-6-(3-methoxypropyl)-1,6-naphthyridin-5-one?

The InChIKey is YTGKZVPUKLBPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N14O8/c1-24-17-32(52-63-24)38-48-47-37-20-35(41(51-56(37)38)62-23-27-7-8-29-31(45-27)10-14-54(42(29)57)13-4-15-58-2)60-16-11-28-18-33(53-64-28)39-49-46-36-19-34(59-3)40(50-55(36)39)61-22-26-6-5-25-21-43-12-9-30(25)44-26/h5-10,12,14,17-21H,4,11,13,15-16,22-23H2,1-3H3.

What are the key properties of 2-[[7-[2-[3-[7-methoxy-6-(1,6-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazol-5-yl]ethoxy]-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-6-(3-methoxypropyl)-1,6-naphthyridin-5-one?

2-[[7-[2-[3-[7-methoxy-6-(1,6-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazol-5-yl]ethoxy]-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-6-(3-methoxypropyl)-1,6-naphthyridin-5-one has a molecular weight of 864.84 g/mol, XLogP of 4.66, 17 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[2-[3-[7-methoxy-6-(1,6-naphthyridin-2-ylmethoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1,2-oxazol-5-yl]ethoxy]-3-(5-methyl-1,2-oxazol-3-yl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxymethyl]-6-(3-methoxypropyl)-1,6-naphthyridin-5-one is sourced from PubChem (CID 156518598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).