6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C27H30ClN5O4 — CID 71152807

About 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 71152807) has the molecular formula C27H30ClN5O4 and a molecular weight of 524.02 g/mol. Its IUPAC name is 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 71152807
• Molecular Formula: C27H30ClN5O4
• Molecular Weight: 524.02 g/mol
• Exact Mass: 523.20
• IUPAC Name: 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: COc1ccc2ncc(Cl)c(C(O)CC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CC4)c2n1
• InChI: InChI=1S/C27H30ClN5O4/c1-36-22-5-3-18-24(33-22)23(17(28)14-29-18)19(34)12-26-6-9-27(10-7-26,11-8-26)30-13-16-2-4-20-25(31-16)32-21(35)15-37-20/h2-5,14,19,30,34H,6-13,15H2,1H3,(H,31,32,35)
• InChIKey: FAQUJVPRWNZYRS-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 118.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.02
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 71152807) is 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is COc1ccc2ncc(Cl)c(C(O)CC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CC4)c2n1.

What is the InChIKey of 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is FAQUJVPRWNZYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4/c1-36-22-5-3-18-24(33-22)23(17(28)14-29-18)19(34)12-26-6-9-27(10-7-26,11-8-26)30-13-16-2-4-20-25(31-16)32-21(35)15-37-20/h2-5,14,19,30,34H,6-13,15H2,1H3,(H,31,32,35).

What are the key properties of 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one?

6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 524.02 g/mol, XLogP of 4.32, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[4-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl]-1-bicyclo[2.2.2]octanyl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 71152807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).