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

C28H32N4O7S — CID 44535590

IUPAC6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C26H30N4O3S.C2H2O4/c1-33-19-3-4-22-21(13-19)20(6-9-27-22)24(31)15-30-10-7-18(8-11-30)28-14-17-2-5-25-23(12-17)29-26(32)16-34-25;3-1(4)2(5)6/h2-6,9,12-13,18,24,28,31H,7-8,10-11,14-16H2,1H3,(H,29,32);(H,3,4)(H,5,6)/t24-;/m0./s1
InChIKeyYYNWWFFDAOLEGG-JIDHJSLPSA-N
MW568.65 g/mol
LogP2.73
Rot. Bonds7

About 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]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]-4H-1,4-benzothiazin-3-one;oxalic acid (PubChem CID 44535590) has the molecular formula C28H32N4O7S and a molecular weight of 568.65 g/mol. Its IUPAC name is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;oxalic acid.

Molecular Properties

Compound Name6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;oxalic acid
PubChem CID44535590
Molecular FormulaC28H32N4O7S
Molecular Weight568.65 g/mol
Exact Mass568.20
IUPAC Name6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4H-1,4-benzothiazin-3-one;oxalic acid
SMILESCOc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2c1.O=C(O)C(=O)O
InChIInChI=1S/C26H30N4O3S.C2H2O4/c1-33-19-3-4-22-21(13-19)20(6-9-27-22)24(31)15-30-10-7-18(8-11-30)28-14-17-2-5-25-23(12-17)29-26(32)16-34-25;3-1(4)2(5)6/h2-6,9,12-13,18,24,28,31H,7-8,10-11,14-16H2,1H3,(H,29,32);(H,3,4)(H,5,6)/t24-;/m0./s1
InChIKeyYYNWWFFDAOLEGG-JIDHJSLPSA-N
XLogP2.73
TPSA161.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.65
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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]-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]-4H-1,4-benzothiazin-3-one;oxalic acid (CID 44535590) is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]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]-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]-4H-1,4-benzothiazin-3-one;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)NC(=O)CS5)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]-4H-1,4-benzothiazin-3-one;oxalic acid?
The InChIKey is YYNWWFFDAOLEGG-JIDHJSLPSA-N. The full InChI is InChI=1S/C26H30N4O3S.C2H2O4/c1-33-19-3-4-22-21(13-19)20(6-9-27-22)24(31)15-30-10-7-18(8-11-30)28-14-17-2-5-25-23(12-17)29-26(32)16-34-25;3-1(4)2(5)6/h2-6,9,12-13,18,24,28,31H,7-8,10-11,14-16H2,1H3,(H,29,32);(H,3,4)(H,5,6)/t24-;/m0./s1.
What are the key properties of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]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]-4H-1,4-benzothiazin-3-one;oxalic acid has a molecular weight of 568.65 g/mol, XLogP of 2.73, 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]-4H-1,4-benzothiazin-3-one;oxalic acid is sourced from PubChem (CID 44535590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).