2,3-diphenylbutanoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol

C36H40N2O4 — CID 45049116

About 2,3-diphenylbutanoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol

2,3-diphenylbutanoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol (PubChem CID 45049116) has the molecular formula C36H40N2O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is 2,3-diphenylbutanoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

• Compound Name: 2,3-diphenylbutanoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
• PubChem CID: 45049116
• Molecular Formula: C36H40N2O4
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.30
• IUPAC Name: 2,3-diphenylbutanoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol
• SMILES: C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.CC(c1ccccc1)C(C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H24N2O2.C16H16O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-12(13-8-4-2-5-9-13)15(16(17)18)14-10-6-3-7-11-14/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-12,15H,1H3,(H,17,18)
• InChIKey: KETASNAZJCDNEF-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-diphenylbutanoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol?

The IUPAC name of 2,3-diphenylbutanoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol (CID 45049116) is 2,3-diphenylbutanoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol.

What is the SMILES notation for 2,3-diphenylbutanoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol?

The canonical SMILES for 2,3-diphenylbutanoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol is C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.CC(c1ccccc1)C(C(=O)O)c1ccccc1.

What is the InChIKey of 2,3-diphenylbutanoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol?

The InChIKey is KETASNAZJCDNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.C16H16O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-12(13-8-4-2-5-9-13)15(16(17)18)14-10-6-3-7-11-14/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2-12,15H,1H3,(H,17,18).

What are the key properties of 2,3-diphenylbutanoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol?

2,3-diphenylbutanoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 564.73 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-diphenylbutanoic acid;(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 45049116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).