7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide

C25H26BrN5O4S — CID 10188205

About 7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide

7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide (PubChem CID 10188205) has the molecular formula C25H26BrN5O4S and a molecular weight of 572.49 g/mol. Its IUPAC name is 7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide.

Molecular Properties

• Compound Name: 7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide
• PubChem CID: 10188205
• Molecular Formula: C25H26BrN5O4S
• Molecular Weight: 572.49 g/mol
• Exact Mass: 571.09
• IUPAC Name: 7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide
• SMILES: COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4nc5c(cc4Br)SCC(=O)N5)CC3)c2c1
• InChI: InChI=1S/C25H26BrN5O4S/c1-35-15-2-3-19-17(10-15)16(4-7-27-19)20(32)12-31-8-5-14(6-9-31)28-25(34)23-18(26)11-21-24(30-23)29-22(33)13-36-21/h2-4,7,10-11,14,20,32H,5-6,8-9,12-13H2,1H3,(H,28,34)(H,29,30,33)/t20-/m0/s1
• InChIKey: YPJMANDEZYYSRE-FQEVSTJZSA-N
• XLogP: 3.37
• TPSA: 116.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.49
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide?

The IUPAC name of 7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide (CID 10188205) is 7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide.

What is the SMILES notation for 7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide?

The canonical SMILES for 7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide is COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)c4nc5c(cc4Br)SCC(=O)N5)CC3)c2c1.

What is the InChIKey of 7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide?

The InChIKey is YPJMANDEZYYSRE-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26BrN5O4S/c1-35-15-2-3-19-17(10-15)16(4-7-27-19)20(32)12-31-8-5-14(6-9-31)28-25(34)23-18(26)11-21-24(30-23)29-22(33)13-36-21/h2-4,7,10-11,14,20,32H,5-6,8-9,12-13H2,1H3,(H,28,34)(H,29,30,33)/t20-/m0/s1.

What are the key properties of 7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide?

7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide has a molecular weight of 572.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-N-[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]-3-oxo-4H-pyrido[3,2-b][1,4]thiazine-6-carboxamide is sourced from PubChem (CID 10188205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).