tert-butyl-[(R)-[(2S,4S,5R)-5-(2-iodoethyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane

C26H39IN2O2Si — CID 165340656

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

tert-butyl-[(R)-[(2S,4S,5R)-5-(2-iodoethyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane (PubChem CID 165340656) has the molecular formula C26H39IN2O2Si and a molecular weight of 566.60 g/mol. Its IUPAC name is tert-butyl-[(R)-[(2S,4S,5R)-5-(2-iodoethyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[(R)-[(2S,4S,5R)-5-(2-iodoethyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane
• PubChem CID: 165340656
• Molecular Formula: C26H39IN2O2Si
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.18
• IUPAC Name: tert-butyl-[(R)-[(2S,4S,5R)-5-(2-iodoethyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane
• SMILES: COc1ccc2nccc([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C[C@@H]4CCN3C[C@@H]4CCI)c2c1
• InChI: InChI=1S/C26H39IN2O2Si/c1-26(2,3)32(5,6)31-25(24-15-18-11-14-29(24)17-19(18)9-12-27)21-10-13-28-23-8-7-20(30-4)16-22(21)23/h7-8,10,13,16,18-19,24-25H,9,11-12,14-15,17H2,1-6H3/t18-,19-,24-,25+/m0/s1
• InChIKey: BSYWQCFGEIYSMY-QXVOXHNYSA-N
• XLogP: 6.84
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl-[(R)-[(2S,4S,5R)-5-(2-iodoethyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane (CID 165340656) is tert-butyl-[(R)-[(2S,4S,5R)-5-(2-iodoethyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane.

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

The canonical SMILES for tert-butyl-[(R)-[(2S,4S,5R)-5-(2-iodoethyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane is COc1ccc2nccc([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]3C[C@@H]4CCN3C[C@@H]4CCI)c2c1.

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

The InChIKey is BSYWQCFGEIYSMY-QXVOXHNYSA-N. The full InChI is InChI=1S/C26H39IN2O2Si/c1-26(2,3)32(5,6)31-25(24-15-18-11-14-29(24)17-19(18)9-12-27)21-10-13-28-23-8-7-20(30-4)16-22(21)23/h7-8,10,13,16,18-19,24-25H,9,11-12,14-15,17H2,1-6H3/t18-,19-,24-,25+/m0/s1.

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

tert-butyl-[(R)-[(2S,4S,5R)-5-(2-iodoethyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane has a molecular weight of 566.60 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(R)-[(2S,4S,5R)-5-(2-iodoethyl)-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethylsilane is sourced from PubChem (CID 165340656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).