6-[[[1-[2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C27H31N5O5 — CID 118736040

About 6-[[[1-[2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[[1-[2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 118736040) has the molecular formula C27H31N5O5 and a molecular weight of 505.58 g/mol. Its IUPAC name is 6-[[[1-[2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[[[1-[2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 118736040
• Molecular Formula: C27H31N5O5
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.23
• IUPAC Name: 6-[[[1-[2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: COc1cc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1OC
• InChI: InChI=1S/C27H31N5O5/c1-34-21-13-19-23(32-25(21)35-2)17(6-12-28-19)5-7-27-10-8-26(9-11-27,16-37-27)29-14-18-3-4-20-24(30-18)31-22(33)15-36-20/h3-4,6,12-13,29H,5,7-11,14-16H2,1-2H3,(H,30,31,33)
• InChIKey: OKIMEEMHLQZYPS-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 116.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[[[1-[2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 118736040) is 6-[[[1-[2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

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

The canonical SMILES for 6-[[[1-[2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is COc1cc2nccc(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2nc1OC.

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

The InChIKey is OKIMEEMHLQZYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5/c1-34-21-13-19-23(32-25(21)35-2)17(6-12-28-19)5-7-27-10-8-26(9-11-27,16-37-27)29-14-18-3-4-20-24(30-18)31-22(33)15-36-20/h3-4,6,12-13,29H,5,7-11,14-16H2,1-2H3,(H,30,31,33).

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

6-[[[1-[2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 505.58 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-[2-(6,7-dimethoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 118736040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).