[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate

C43H52N2O4 — CID 21020469

About [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate

[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate (PubChem CID 21020469) has the molecular formula C43H52N2O4 and a molecular weight of 660.90 g/mol. Its IUPAC name is [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate.

Molecular Properties

• Compound Name: [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate
• PubChem CID: 21020469
• Molecular Formula: C43H52N2O4
• Molecular Weight: 660.90 g/mol
• Exact Mass: 660.39
• IUPAC Name: [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate
• SMILES: C=CC1CN2CCC1CC2C(OC(=O)c1ccc(-c2ccc(OCCCCCCCCCC)cc2)cc1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C43H52N2O4/c1-4-6-7-8-9-10-11-12-27-48-36-19-17-33(18-20-36)32-13-15-34(16-14-32)43(46)49-42(41-28-35-24-26-45(41)30-31(35)5-2)38-23-25-44-40-22-21-37(47-3)29-39(38)40/h5,13-23,25,29,31,35,41-42H,2,4,6-12,24,26-28,30H2,1,3H3
• InChIKey: KLYTZFPOXVDURG-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.90
LogP ≤ 5	10.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate?

The IUPAC name of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate (CID 21020469) is [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate.

What is the SMILES notation for [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate?

The canonical SMILES for [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate is C=CC1CN2CCC1CC2C(OC(=O)c1ccc(-c2ccc(OCCCCCCCCCC)cc2)cc1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate?

The InChIKey is KLYTZFPOXVDURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N2O4/c1-4-6-7-8-9-10-11-12-27-48-36-19-17-33(18-20-36)32-13-15-34(16-14-32)43(46)49-42(41-28-35-24-26-45(41)30-31(35)5-2)38-23-25-44-40-22-21-37(47-3)29-39(38)40/h5,13-23,25,29,31,35,41-42H,2,4,6-12,24,26-28,30H2,1,3H3.

What are the key properties of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate?

[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate has a molecular weight of 660.90 g/mol, XLogP of 10.22, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate is sourced from PubChem (CID 21020469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).