[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride

C33H42Cl2N2O3 — CID 163342738

About [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride

[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride (PubChem CID 163342738) has the molecular formula C33H42Cl2N2O3 and a molecular weight of 585.62 g/mol. Its IUPAC name is [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride.

Molecular Properties

• Compound Name: [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride
• PubChem CID: 163342738
• Molecular Formula: C33H42Cl2N2O3
• Molecular Weight: 585.62 g/mol
• Exact Mass: 584.26
• IUPAC Name: [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride
• SMILES: C=CC1CN2CCC1CC2C(OC(=O)C(C)c1ccc(CC(C)C)cc1)c1ccnc2ccc(OC)cc12.Cl.Cl
• InChI: InChI=1S/C33H40N2O3.2ClH/c1-6-24-20-35-16-14-26(24)18-31(35)32(28-13-15-34-30-12-11-27(37-5)19-29(28)30)38-33(36)22(4)25-9-7-23(8-10-25)17-21(2)3;;/h6-13,15,19,21-22,24,26,31-32H,1,14,16-18,20H2,2-5H3;2*1H
• InChIKey: XDMRVASFZVDGLW-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.62
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	0
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 [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride?

The IUPAC name of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride (CID 163342738) is [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride.

What is the SMILES notation for [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride?

The canonical SMILES for [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride is C=CC1CN2CCC1CC2C(OC(=O)C(C)c1ccc(CC(C)C)cc1)c1ccnc2ccc(OC)cc12.Cl.Cl.

What is the InChIKey of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride?

The InChIKey is XDMRVASFZVDGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O3.2ClH/c1-6-24-20-35-16-14-26(24)18-31(35)32(28-13-15-34-30-12-11-27(37-5)19-29(28)30)38-33(36)22(4)25-9-7-23(8-10-25)17-21(2)3;;/h6-13,15,19,21-22,24,26,31-32H,1,14,16-18,20H2,2-5H3;2*1H.

What are the key properties of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride?

[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride has a molecular weight of 585.62 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 5 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] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride is sourced from PubChem (CID 163342738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).