6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

C27H30ClN5O3S — CID 58989645

About 6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one

6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (PubChem CID 58989645) has the molecular formula C27H30ClN5O3S and a molecular weight of 540.09 g/mol. Its IUPAC name is 6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

Molecular Properties

• Compound Name: 6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
• PubChem CID: 58989645
• Molecular Formula: C27H30ClN5O3S
• Molecular Weight: 540.09 g/mol
• Exact Mass: 539.18
• IUPAC Name: 6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one
• SMILES: COc1ccc2ccc(Cl)c(C(O)CN3C4CCC3CC(NCc3ccc5c(n3)NC(=O)CS5)C4)c2n1
• InChI: InChI=1S/C27H30ClN5O3S/c1-36-24-9-3-15-2-7-20(28)25(26(15)32-24)21(34)13-33-18-5-6-19(33)11-17(10-18)29-12-16-4-8-22-27(30-16)31-23(35)14-37-22/h2-4,7-9,17-19,21,29,34H,5-6,10-14H2,1H3,(H,30,31,35)
• InChIKey: UBCVDSWEMKERQC-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 99.61 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	540.09
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The IUPAC name of 6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one (CID 58989645) is 6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one.

What is the SMILES notation for 6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The canonical SMILES for 6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is COc1ccc2ccc(Cl)c(C(O)CN3C4CCC3CC(NCc3ccc5c(n3)NC(=O)CS5)C4)c2n1.

What is the InChIKey of 6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

The InChIKey is UBCVDSWEMKERQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3S/c1-36-24-9-3-15-2-7-20(28)25(26(15)32-24)21(34)13-33-18-5-6-19(33)11-17(10-18)29-12-16-4-8-22-27(30-16)31-23(35)14-37-22/h2-4,7-9,17-19,21,29,34H,5-6,10-14H2,1H3,(H,30,31,35).

What are the key properties of 6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one?

6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one has a molecular weight of 540.09 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[8-[2-(7-chloro-2-methoxyquinolin-8-yl)-2-hydroxyethyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]thiazin-3-one is sourced from PubChem (CID 58989645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).