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

C29H34N4O8 — CID 44535638

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

6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one;oxalic acid (PubChem CID 44535638) has the molecular formula C29H34N4O8 and a molecular weight of 566.61 g/mol. Its IUPAC name is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one;oxalic acid.

Molecular Properties

• Compound Name: 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one;oxalic acid
• PubChem CID: 44535638
• Molecular Formula: C29H34N4O8
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.24
• IUPAC Name: 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one;oxalic acid
• SMILES: COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)N(C)C(=O)CO5)CC3)c2c1.O=C(O)C(=O)O
• InChI: InChI=1S/C27H32N4O4.C2H2O4/c1-30-24-13-18(3-6-26(24)35-17-27(30)33)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/h3-7,10,13-14,19,25,29,32H,8-9,11-12,15-17H2,1-2H3;(H,3,4)(H,5,6)/t25-;/m0./s1
• InChIKey: XAGUVHIMVSIHFW-UQIIZPHYSA-N
• XLogP: 2.04
• TPSA: 161.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	4
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]-4-methyl-1,4-benzoxazin-3-one;oxalic acid?

The IUPAC name of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one;oxalic acid (CID 44535638) is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-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]-4-methyl-1,4-benzoxazin-3-one;oxalic acid?

The canonical SMILES for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5c(c4)N(C)C(=O)CO5)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]-4-methyl-1,4-benzoxazin-3-one;oxalic acid?

The InChIKey is XAGUVHIMVSIHFW-UQIIZPHYSA-N. The full InChI is InChI=1S/C27H32N4O4.C2H2O4/c1-30-24-13-18(3-6-26(24)35-17-27(30)33)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/h3-7,10,13-14,19,25,29,32H,8-9,11-12,15-17H2,1-2H3;(H,3,4)(H,5,6)/t25-;/m0./s1.

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

6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-4-methyl-1,4-benzoxazin-3-one;oxalic acid has a molecular weight of 566.61 g/mol, XLogP of 2.04, 7 rotatable bonds, 4 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]-4-methyl-1,4-benzoxazin-3-one;oxalic acid is sourced from PubChem (CID 44535638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).