6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride

C26H31ClN6O3S — CID 45481000

About 6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride

6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (PubChem CID 45481000) has the molecular formula C26H31ClN6O3S and a molecular weight of 543.09 g/mol. Its IUPAC name is 6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.

Molecular Properties

• Compound Name: 6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
• PubChem CID: 45481000
• Molecular Formula: C26H31ClN6O3S
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.19
• IUPAC Name: 6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride
• SMILES: COc1ccc2nccc([C@@H](O)CN3C4CCC3CC(NCc3ccc5c(n3)NC(=O)CS5)C4)c2n1.Cl
• InChI: InChI=1S/C26H30N6O3S.ClH/c1-35-24-7-5-20-25(31-24)19(8-9-27-20)21(33)13-32-17-3-4-18(32)11-16(10-17)28-12-15-2-6-22-26(29-15)30-23(34)14-36-22;/h2,5-9,16-18,21,28,33H,3-4,10-14H2,1H3,(H,29,30,34);1H/t16?,17?,18?,21-;/m0./s1
• InChIKey: LTNJJZIHYAXKIS-HOFDYXMWSA-N
• XLogP: 3.32
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?

The IUPAC name of 6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride (CID 45481000) is 6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride.

What is the SMILES notation for 6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?

The canonical SMILES for 6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is COc1ccc2nccc([C@@H](O)CN3C4CCC3CC(NCc3ccc5c(n3)NC(=O)CS5)C4)c2n1.Cl.

What is the InChIKey of 6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?

The InChIKey is LTNJJZIHYAXKIS-HOFDYXMWSA-N. The full InChI is InChI=1S/C26H30N6O3S.ClH/c1-35-24-7-5-20-25(31-24)19(8-9-27-20)21(33)13-32-17-3-4-18(32)11-16(10-17)28-12-15-2-6-22-26(29-15)30-23(34)14-36-22;/h2,5-9,16-18,21,28,33H,3-4,10-14H2,1H3,(H,29,30,34);1H/t16?,17?,18?,21-;/m0./s1.

What are the key properties of 6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride?

6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride has a molecular weight of 543.09 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[8-[(2R)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one;hydrochloride is sourced from PubChem (CID 45481000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).