tert-butyl-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane

C26H38N2O2Si — CID 75990069

About tert-butyl-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane

tert-butyl-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane (PubChem CID 75990069) has the molecular formula C26H38N2O2Si and a molecular weight of 438.69 g/mol. Its IUPAC name is tert-butyl-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane
• PubChem CID: 75990069
• Molecular Formula: C26H38N2O2Si
• Molecular Weight: 438.69 g/mol
• Exact Mass: 438.27
• IUPAC Name: tert-butyl-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane
• SMILES: C=CC1CN2CCC1CC2C(O[Si](C)(C)C(C)(C)C)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C26H38N2O2Si/c1-8-18-17-28-14-12-19(18)15-24(28)25(30-31(6,7)26(2,3)4)21-11-13-27-23-10-9-20(29-5)16-22(21)23/h8-11,13,16,18-19,24-25H,1,12,14-15,17H2,2-7H3
• InChIKey: OTISBPJYARKHDK-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.69
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane (CID 75990069) is tert-butyl-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane is C=CC1CN2CCC1CC2C(O[Si](C)(C)C(C)(C)C)c1ccnc2ccc(OC)cc12.

What is the InChIKey of tert-butyl-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane?

The InChIKey is OTISBPJYARKHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2Si/c1-8-18-17-28-14-12-19(18)15-24(28)25(30-31(6,7)26(2,3)4)21-11-13-27-23-10-9-20(29-5)16-22(21)23/h8-11,13,16,18-19,24-25H,1,12,14-15,17H2,2-7H3.

What are the key properties of tert-butyl-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane?

tert-butyl-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane has a molecular weight of 438.69 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane is sourced from PubChem (CID 75990069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).