tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane

C40H42N2OSi — CID 102177046

About tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane

tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane (PubChem CID 102177046) has the molecular formula C40H42N2OSi and a molecular weight of 594.88 g/mol. Its IUPAC name is tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane.

Molecular Properties

• Compound Name: tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane
• PubChem CID: 102177046
• Molecular Formula: C40H42N2OSi
• Molecular Weight: 594.88 g/mol
• Exact Mass: 594.31
• IUPAC Name: tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O[Si](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)c1ccnc2ccccc12
• InChI: InChI=1S/C40H42N2OSi/c1-2-34-27-42-25-23-35(34)26-39(42)40(37-22-24-41-38-21-13-12-20-36(37)38)43-44(28-31-14-6-3-7-15-31,29-32-16-8-4-9-17-32)30-33-18-10-5-11-19-33/h2-22,24,34-35,39-40H,1,23,25-30H2/t34-,35-,39-,40+/m0/s1
• InChIKey: DWXLVXSTRVCOHH-FIYJPXHISA-N
• XLogP: 8.48
• TPSA: 25.36 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.88
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane?

The IUPAC name of tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane (CID 102177046) is tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane.

What is the SMILES notation for tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane?

The canonical SMILES for tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O[Si](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1)c1ccnc2ccccc12.

What is the InChIKey of tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane?

The InChIKey is DWXLVXSTRVCOHH-FIYJPXHISA-N. The full InChI is InChI=1S/C40H42N2OSi/c1-2-34-27-42-25-23-35(34)26-39(42)40(37-22-24-41-38-21-13-12-20-36(37)38)43-44(28-31-14-6-3-7-15-31,29-32-16-8-4-9-17-32)30-33-18-10-5-11-19-33/h2-22,24,34-35,39-40H,1,23,25-30H2/t34-,35-,39-,40+/m0/s1.

What are the key properties of tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane?

tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane has a molecular weight of 594.88 g/mol, XLogP of 8.48, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tribenzyl-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]silane is sourced from PubChem (CID 102177046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).