[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethyl-(2-methyltridec-12-en-2-yl)silane

C36H58N2O2Si — CID 57380364

About [(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethyl-(2-methyltridec-12-en-2-yl)silane

[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethyl-(2-methyltridec-12-en-2-yl)silane (PubChem CID 57380364) has the molecular formula C36H58N2O2Si and a molecular weight of 578.96 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethyl-(2-methyltridec-12-en-2-yl)silane.

Molecular Properties

• Compound Name: [(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethyl-(2-methyltridec-12-en-2-yl)silane
• PubChem CID: 57380364
• Molecular Formula: C36H58N2O2Si
• Molecular Weight: 578.96 g/mol
• Exact Mass: 578.43
• IUPAC Name: [(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethyl-(2-methyltridec-12-en-2-yl)silane
• SMILES: C=CCCCCCCCCCC(C)(C)[Si](C)(C)O[C@@H](c1ccnc2ccc(OC)cc12)[C@H]1C[C@@H]2CCN1C[C@@H]2CC
• InChI: InChI=1S/C36H58N2O2Si/c1-8-10-11-12-13-14-15-16-17-22-36(3,4)41(6,7)40-35(34-25-29-21-24-38(34)27-28(29)9-2)31-20-23-37-33-19-18-30(39-5)26-32(31)33/h8,18-20,23,26,28-29,34-35H,1,9-17,21-22,24-25,27H2,2-7H3/t28-,29-,34+,35-/m0/s1
• InChIKey: SCONXCZUHVQPQW-HIYMMBMCSA-N
• XLogP: 10.10
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.96
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethyl-(2-methyltridec-12-en-2-yl)silane?

The IUPAC name of [(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethyl-(2-methyltridec-12-en-2-yl)silane (CID 57380364) is [(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethyl-(2-methyltridec-12-en-2-yl)silane.

What is the SMILES notation for [(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethyl-(2-methyltridec-12-en-2-yl)silane?

The canonical SMILES for [(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethyl-(2-methyltridec-12-en-2-yl)silane is C=CCCCCCCCCCC(C)(C)[Si](C)(C)O[C@@H](c1ccnc2ccc(OC)cc12)[C@H]1C[C@@H]2CCN1C[C@@H]2CC.

What is the InChIKey of [(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethyl-(2-methyltridec-12-en-2-yl)silane?

The InChIKey is SCONXCZUHVQPQW-HIYMMBMCSA-N. The full InChI is InChI=1S/C36H58N2O2Si/c1-8-10-11-12-13-14-15-16-17-22-36(3,4)41(6,7)40-35(34-25-29-21-24-38(34)27-28(29)9-2)31-20-23-37-33-19-18-30(39-5)26-32(31)33/h8,18-20,23,26,28-29,34-35H,1,9-17,21-22,24-25,27H2,2-7H3/t28-,29-,34+,35-/m0/s1.

What are the key properties of [(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethyl-(2-methyltridec-12-en-2-yl)silane?

[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethyl-(2-methyltridec-12-en-2-yl)silane has a molecular weight of 578.96 g/mol, XLogP of 10.10, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]-dimethyl-(2-methyltridec-12-en-2-yl)silane is sourced from PubChem (CID 57380364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).