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]butanoic acid

C30H32N6O6 — CID 71152998

About 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]butanoic acid

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]butanoic acid (PubChem CID 71152998) has the molecular formula C30H32N6O6 and a molecular weight of 572.62 g/mol. Its IUPAC name is 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]butanoic acid.

Molecular Properties

• Compound Name: 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]butanoic acid
• PubChem CID: 71152998
• Molecular Formula: C30H32N6O6
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.24
• IUPAC Name: 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]butanoic acid
• SMILES: CN(c1ccc2c(n1)NC(=O)CO2)C12CCC(CCc3c(C#N)cnc4ccc(OCCCC(=O)O)nc34)(CC1)OC2
• InChI: InChI=1S/C30H32N6O6/c1-36(23-6-5-22-28(33-23)34-24(37)17-41-22)29-10-12-30(13-11-29,42-18-29)9-8-20-19(15-31)16-32-21-4-7-25(35-27(20)21)40-14-2-3-26(38)39/h4-7,16H,2-3,8-14,17-18H2,1H3,(H,38,39)(H,33,34,37)
• InChIKey: UOUACHTVWVKURP-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 159.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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]butanoic acid?

The IUPAC name of 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]butanoic acid (CID 71152998) is 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]butanoic acid.

What is the SMILES notation for 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]butanoic acid?

The canonical SMILES for 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]butanoic acid is CN(c1ccc2c(n1)NC(=O)CO2)C12CCC(CCc3c(C#N)cnc4ccc(OCCCC(=O)O)nc34)(CC1)OC2.

What is the InChIKey of 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]butanoic acid?

The InChIKey is UOUACHTVWVKURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O6/c1-36(23-6-5-22-28(33-23)34-24(37)17-41-22)29-10-12-30(13-11-29,42-18-29)9-8-20-19(15-31)16-32-21-4-7-25(35-27(20)21)40-14-2-3-26(38)39/h4-7,16H,2-3,8-14,17-18H2,1H3,(H,38,39)(H,33,34,37).

What are the key properties of 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]butanoic acid?

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]butanoic acid has a molecular weight of 572.62 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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]butanoic acid is sourced from PubChem (CID 71152998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).