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

C28H31N5O7 — CID 135929376

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

6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-one;oxalic acid (PubChem CID 135929376) has the molecular formula C28H31N5O7 and a molecular weight of 549.58 g/mol. Its IUPAC name is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-one;oxalic acid.

Molecular Properties

• Compound Name: 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-one;oxalic acid
• PubChem CID: 135929376
• Molecular Formula: C28H31N5O7
• Molecular Weight: 549.58 g/mol
• Exact Mass: 549.22
• IUPAC Name: 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-one;oxalic acid
• SMILES: COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)CC3)c2c1.O=C(O)C(=O)O
• InChI: InChI=1S/C26H29N5O3.C2H2O4/c1-34-19-3-5-23-21(13-19)20(6-9-27-23)25(32)15-31-10-7-18(8-11-31)28-14-17-2-4-24-22(12-17)26(33)30-16-29-24;3-1(4)2(5)6/h2-6,9,12-13,16,18,25,28,32H,7-8,10-11,14-15H2,1H3,(H,29,30,33);(H,3,4)(H,5,6)/t25-;/m0./s1
• InChIKey: ZRHQMHOOJLTBCY-UQIIZPHYSA-N
• XLogP: 1.92
• TPSA: 177.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.58
LogP ≤ 5	1.92
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]-3H-quinazolin-4-one;oxalic acid?

The IUPAC name of 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-one;oxalic acid (CID 135929376) is 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-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]-3H-quinazolin-4-one;oxalic acid?

The canonical SMILES for 6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-one;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4ccc5nc[nH]c(=O)c5c4)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]-3H-quinazolin-4-one;oxalic acid?

The InChIKey is ZRHQMHOOJLTBCY-UQIIZPHYSA-N. The full InChI is InChI=1S/C26H29N5O3.C2H2O4/c1-34-19-3-5-23-21(13-19)20(6-9-27-23)25(32)15-31-10-7-18(8-11-31)28-14-17-2-4-24-22(12-17)26(33)30-16-29-24;3-1(4)2(5)6/h2-6,9,12-13,16,18,25,28,32H,7-8,10-11,14-15H2,1H3,(H,29,30,33);(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]-3H-quinazolin-4-one;oxalic acid?

6-[[[1-[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl]amino]methyl]-3H-quinazolin-4-one;oxalic acid has a molecular weight of 549.58 g/mol, XLogP of 1.92, 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]-3H-quinazolin-4-one;oxalic acid is sourced from PubChem (CID 135929376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).