(1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid

C27H31N5O6 — CID 44534836

About (1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid

(1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid (PubChem CID 44534836) has the molecular formula C27H31N5O6 and a molecular weight of 521.57 g/mol. Its IUPAC name is (1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid.

Molecular Properties

• Compound Name: (1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
• PubChem CID: 44534836
• Molecular Formula: C27H31N5O6
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.23
• IUPAC Name: (1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid
• SMILES: COc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5ccccc5[nH]4)CC3)c2c1.O=C(O)C(=O)O
• InChI: InChI=1S/C25H29N5O2.C2H2O4/c1-32-18-6-7-21-20(14-18)19(8-11-26-21)24(31)16-30-12-9-17(10-13-30)27-15-25-28-22-4-2-3-5-23(22)29-25;3-1(4)2(5)6/h2-8,11,14,17,24,27,31H,9-10,12-13,15-16H2,1H3,(H,28,29);(H,3,4)(H,5,6)/t24-;/m0./s1
• InChIKey: ZREVHTPJILFZBF-JIDHJSLPSA-N
• XLogP: 2.56
• TPSA: 160.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?

The IUPAC name of (1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid (CID 44534836) is (1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid.

What is the SMILES notation for (1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?

The canonical SMILES for (1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid is COc1ccc2nccc([C@@H](O)CN3CCC(NCc4nc5ccccc5[nH]4)CC3)c2c1.O=C(O)C(=O)O.

What is the InChIKey of (1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?

The InChIKey is ZREVHTPJILFZBF-JIDHJSLPSA-N. The full InChI is InChI=1S/C25H29N5O2.C2H2O4/c1-32-18-6-7-21-20(14-18)19(8-11-26-21)24(31)16-30-12-9-17(10-13-30)27-15-25-28-22-4-2-3-5-23(22)29-25;3-1(4)2(5)6/h2-8,11,14,17,24,27,31H,9-10,12-13,15-16H2,1H3,(H,28,29);(H,3,4)(H,5,6)/t24-;/m0./s1.

What are the key properties of (1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid?

(1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid has a molecular weight of 521.57 g/mol, XLogP of 2.56, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[4-(1H-benzimidazol-2-ylmethylamino)piperidin-1-yl]-1-(6-methoxyquinolin-4-yl)ethanol;oxalic acid is sourced from PubChem (CID 44534836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).