6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methyl-4H-1,4-benzothiazin-3-one;oxalic acid

C29H34N4O7S — CID 44535818

About 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methyl-4H-1,4-benzothiazin-3-one;oxalic acid

6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methyl-4H-1,4-benzothiazin-3-one;oxalic acid (PubChem CID 44535818) has the molecular formula C29H34N4O7S and a molecular weight of 582.68 g/mol. Its IUPAC name is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methyl-4H-1,4-benzothiazin-3-one;oxalic acid.

Molecular Properties

• Compound Name: 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methyl-4H-1,4-benzothiazin-3-one;oxalic acid
• PubChem CID: 44535818
• Molecular Formula: C29H34N4O7S
• Molecular Weight: 582.68 g/mol
• Exact Mass: 582.21
• IUPAC Name: 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methyl-4H-1,4-benzothiazin-3-one;oxalic acid
• SMILES: COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)C(C)S5)CC3)c2c1.O=C(O)C(=O)O
• InChI: InChI=1S/C27H32N4O3S.C2H2O4/c1-17-27(33)30-24-13-18(3-6-26(24)35-17)15-29-19-8-11-31(12-9-19)16-25(32)21-7-10-28-23-5-4-20(34-2)14-22(21)23;3-1(4)2(5)6/h3-7,10,13-14,17,19,25,29,32H,8-9,11-12,15-16H2,1-2H3,(H,30,33);(H,3,4)(H,5,6)/t17?,25-;/m0./s1
• InChIKey: WQGJKYPGAADTOB-HPXLZEMXSA-N
• XLogP: 3.12
• TPSA: 161.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.68
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methyl-4H-1,4-benzothiazin-3-one;oxalic acid?

The IUPAC name of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methyl-4H-1,4-benzothiazin-3-one;oxalic acid (CID 44535818) is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methyl-4H-1,4-benzothiazin-3-one;oxalic acid.

What is the SMILES notation for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methyl-4H-1,4-benzothiazin-3-one;oxalic acid?

The canonical SMILES for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methyl-4H-1,4-benzothiazin-3-one;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)C(C)S5)CC3)c2c1.O=C(O)C(=O)O.

What is the InChIKey of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methyl-4H-1,4-benzothiazin-3-one;oxalic acid?

The InChIKey is WQGJKYPGAADTOB-HPXLZEMXSA-N. The full InChI is InChI=1S/C27H32N4O3S.C2H2O4/c1-17-27(33)30-24-13-18(3-6-26(24)35-17)15-29-19-8-11-31(12-9-19)16-25(32)21-7-10-28-23-5-4-20(34-2)14-22(21)23;3-1(4)2(5)6/h3-7,10,13-14,17,19,25,29,32H,8-9,11-12,15-16H2,1-2H3,(H,30,33);(H,3,4)(H,5,6)/t17?,25-;/m0./s1.

What are the key properties of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methyl-4H-1,4-benzothiazin-3-one;oxalic acid?

6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methyl-4H-1,4-benzothiazin-3-one;oxalic acid has a molecular weight of 582.68 g/mol, XLogP of 3.12, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-2-methyl-4H-1,4-benzothiazin-3-one;oxalic acid is sourced from PubChem (CID 44535818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).