ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate

C32H36N6O6 — CID 71152919

About ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate

ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate (PubChem CID 71152919) has the molecular formula C32H36N6O6 and a molecular weight of 600.68 g/mol. Its IUPAC name is ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate
• PubChem CID: 71152919
• Molecular Formula: C32H36N6O6
• Molecular Weight: 600.68 g/mol
• Exact Mass: 600.27
• IUPAC Name: ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate
• SMILES: CCOC(=O)CCCOc1ccc2ncc(C#N)c(CCC34CCC(N(C)c5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
• InChI: InChI=1S/C32H36N6O6/c1-3-41-28(40)5-4-16-42-27-9-6-23-29(37-27)22(21(17-33)18-34-23)10-11-32-14-12-31(13-15-32,20-44-32)38(2)25-8-7-24-30(35-25)36-26(39)19-43-24/h6-9,18H,3-5,10-16,19-20H2,1-2H3,(H,35,36,39)
• InChIKey: HOFRYLQQDWECRO-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 148.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.68
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate?

The IUPAC name of ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate (CID 71152919) is ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate.

What is the SMILES notation for ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate?

The canonical SMILES for ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate is CCOC(=O)CCCOc1ccc2ncc(C#N)c(CCC34CCC(N(C)c5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.

What is the InChIKey of ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate?

The InChIKey is HOFRYLQQDWECRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O6/c1-3-41-28(40)5-4-16-42-27-9-6-23-29(37-27)22(21(17-33)18-34-23)10-11-32-14-12-31(13-15-32,20-44-32)38(2)25-8-7-24-30(35-25)36-26(39)19-43-24/h6-9,18H,3-5,10-16,19-20H2,1-2H3,(H,35,36,39).

What are the key properties of ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate?

ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate has a molecular weight of 600.68 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate is sourced from PubChem (CID 71152919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).