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

C28H30N2O3 — CID 3305764

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

[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-methylbenzoate (PubChem CID 3305764) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-methylbenzoate.

Molecular Properties

• Compound Name: [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-methylbenzoate
• PubChem CID: 3305764
• Molecular Formula: C28H30N2O3
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.23
• IUPAC Name: [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-methylbenzoate
• SMILES: C=CC1CN2CCC1CC2C(OC(=O)c1ccccc1C)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C28H30N2O3/c1-4-19-17-30-14-12-20(19)15-26(30)27(33-28(31)22-8-6-5-7-18(22)2)23-11-13-29-25-10-9-21(32-3)16-24(23)25/h4-11,13,16,19-20,26-27H,1,12,14-15,17H2,2-3H3
• InChIKey: OJNMPADCGDQKKW-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	5.35
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-methylbenzoate?

The IUPAC name of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-methylbenzoate (CID 3305764) is [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-methylbenzoate.

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

The canonical SMILES for [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-methylbenzoate is C=CC1CN2CCC1CC2C(OC(=O)c1ccccc1C)c1ccnc2ccc(OC)cc12.

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

The InChIKey is OJNMPADCGDQKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-4-19-17-30-14-12-20(19)15-26(30)27(33-28(31)22-8-6-5-7-18(22)2)23-11-13-29-25-10-9-21(32-3)16-24(23)25/h4-11,13,16,19-20,26-27H,1,12,14-15,17H2,2-3H3.

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

[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-methylbenzoate has a molecular weight of 442.56 g/mol, XLogP of 5.35, 6 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-methylbenzoate is sourced from PubChem (CID 3305764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).