bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate

C46H48N4O6S — CID 146164736

About bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate

bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate (PubChem CID 146164736) has the molecular formula C46H48N4O6S and a molecular weight of 784.98 g/mol. Its IUPAC name is bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate.

Molecular Properties

• Compound Name: bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate
• PubChem CID: 146164736
• Molecular Formula: C46H48N4O6S
• Molecular Weight: 784.98 g/mol
• Exact Mass: 784.33
• IUPAC Name: bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(C(=O)O[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)s1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C46H48N4O6S/c1-5-27-25-49-19-15-29(27)21-39(49)43(33-13-17-47-37-9-7-31(53-3)23-35(33)37)55-45(51)41-11-12-42(57-41)46(52)56-44(40-22-30-16-20-50(40)26-28(30)6-2)34-14-18-48-38-10-8-32(54-4)24-36(34)38/h5-14,17-18,23-24,27-30,39-40,43-44H,1-2,15-16,19-22,25-26H2,3-4H3/t27-,28-,29-,30-,39-,40-,43-,44-/m0/s1
• InChIKey: DLXNVMZGJPHREQ-VWZFBPNJSA-N
• XLogP: 8.45
• TPSA: 103.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.98
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate?

The IUPAC name of bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate (CID 146164736) is bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate.

What is the SMILES notation for bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate?

The canonical SMILES for bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccc(C(=O)O[C@@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)s1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate?

The InChIKey is DLXNVMZGJPHREQ-VWZFBPNJSA-N. The full InChI is InChI=1S/C46H48N4O6S/c1-5-27-25-49-19-15-29(27)21-39(49)43(33-13-17-47-37-9-7-31(53-3)23-35(33)37)55-45(51)41-11-12-42(57-41)46(52)56-44(40-22-30-16-20-50(40)26-28(30)6-2)34-14-18-48-38-10-8-32(54-4)24-36(34)38/h5-14,17-18,23-24,27-30,39-40,43-44H,1-2,15-16,19-22,25-26H2,3-4H3/t27-,28-,29-,30-,39-,40-,43-,44-/m0/s1.

What are the key properties of bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate?

bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate has a molecular weight of 784.98 g/mol, XLogP of 8.45, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] thiophene-2,5-dicarboxylate is sourced from PubChem (CID 146164736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).