[(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane

C26H37N5OSi — CID 71696955

About [(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane

[(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane (PubChem CID 71696955) has the molecular formula C26H37N5OSi and a molecular weight of 463.70 g/mol. Its IUPAC name is [(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane
• PubChem CID: 71696955
• Molecular Formula: C26H37N5OSi
• Molecular Weight: 463.70 g/mol
• Exact Mass: 463.28
• IUPAC Name: [(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@](CN=[N+]=[N-])(O[Si](C)(C)C(C)(C)C)c1ccnc2ccccc12
• InChI: InChI=1S/C26H37N5OSi/c1-7-19-17-31-15-13-20(19)16-24(31)26(18-29-30-27,32-33(5,6)25(2,3)4)22-12-14-28-23-11-9-8-10-21(22)23/h7-12,14,19-20,24H,1,13,15-18H2,2-6H3/t19-,20-,24+,26+/m0/s1
• InChIKey: UKBFMURNISXKGD-LTMJOFCKSA-N
• XLogP: 6.66
• TPSA: 74.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.70
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane?

The IUPAC name of [(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane (CID 71696955) is [(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@](CN=[N+]=[N-])(O[Si](C)(C)C(C)(C)C)c1ccnc2ccccc12.

What is the InChIKey of [(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane?

The InChIKey is UKBFMURNISXKGD-LTMJOFCKSA-N. The full InChI is InChI=1S/C26H37N5OSi/c1-7-19-17-31-15-13-20(19)16-24(31)26(18-29-30-27,32-33(5,6)25(2,3)4)22-12-14-28-23-11-9-8-10-21(22)23/h7-12,14,19-20,24H,1,13,15-18H2,2-6H3/t19-,20-,24+,26+/m0/s1.

What are the key properties of [(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane?

[(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane has a molecular weight of 463.70 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 71696955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).