4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile

C27H28N6O5 — CID 71152646

About 4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile

4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile (PubChem CID 71152646) has the molecular formula C27H28N6O5 and a molecular weight of 516.56 g/mol. Its IUPAC name is 4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
• PubChem CID: 71152646
• Molecular Formula: C27H28N6O5
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.21
• IUPAC Name: 4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
• SMILES: COc1ccc2ncc(C#N)c(CC(O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1
• InChI: InChI=1S/C27H28N6O5/c1-36-23-5-3-19-24(33-23)18(16(11-28)12-29-19)10-21(34)27-8-6-26(7-9-27,15-38-27)30-13-17-2-4-20-25(31-17)32-22(35)14-37-20/h2-5,12,21,30,34H,6-10,13-15H2,1H3,(H,31,32,35)
• InChIKey: YKQPAFKXPJPWPS-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 151.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile?

The IUPAC name of 4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile (CID 71152646) is 4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile.

What is the SMILES notation for 4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile?

The canonical SMILES for 4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile is COc1ccc2ncc(C#N)c(CC(O)C34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1.

What is the InChIKey of 4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile?

The InChIKey is YKQPAFKXPJPWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5/c1-36-23-5-3-19-24(33-23)18(16(11-28)12-29-19)10-21(34)27-8-6-26(7-9-27,15-38-27)30-13-17-2-4-20-25(31-17)32-22(35)14-37-20/h2-5,12,21,30,34H,6-10,13-15H2,1H3,(H,31,32,35).

What are the key properties of 4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile?

4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile has a molecular weight of 516.56 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile is sourced from PubChem (CID 71152646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).