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

C52H64N4O6S — CID 146164734

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

bis[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate (PubChem CID 146164734) has the molecular formula C52H64N4O6S and a molecular weight of 873.17 g/mol. Its IUPAC name is bis[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate.

Molecular Properties

• Compound Name: bis[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate
• PubChem CID: 146164734
• Molecular Formula: C52H64N4O6S
• Molecular Weight: 873.17 g/mol
• Exact Mass: 872.45
• IUPAC Name: bis[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate
• SMILES: CCCCOc1ccc2nccc([C@H](OC(=O)c3ccc(C(=O)O[C@@H](c4ccnc5ccc(OCCCC)cc45)[C@@H]4C[C@@H]5CCN4C[C@@H]5CC)s3)[C@@H]3C[C@@H]4CCN3C[C@@H]4CC)c2c1
• InChI: InChI=1S/C52H64N4O6S/c1-5-9-25-59-37-11-13-43-41(29-37)39(17-21-53-43)49(45-27-35-19-23-55(45)31-33(35)7-3)61-51(57)47-15-16-48(63-47)52(58)62-50(46-28-36-20-24-56(46)32-34(36)8-4)40-18-22-54-44-14-12-38(30-42(40)44)60-26-10-6-2/h11-18,21-22,29-30,33-36,45-46,49-50H,5-10,19-20,23-28,31-32H2,1-4H3/t33-,34-,35-,36-,45-,46-,49-,50-/m0/s1
• InChIKey: AFZAERNOOGYDJA-ZRADMBFVSA-N
• XLogP: 11.24
• TPSA: 103.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.17
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate (CID 146164734) is bis[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate.

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

The canonical SMILES for bis[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate is CCCCOc1ccc2nccc([C@H](OC(=O)c3ccc(C(=O)O[C@@H](c4ccnc5ccc(OCCCC)cc45)[C@@H]4C[C@@H]5CCN4C[C@@H]5CC)s3)[C@@H]3C[C@@H]4CCN3C[C@@H]4CC)c2c1.

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

The InChIKey is AFZAERNOOGYDJA-ZRADMBFVSA-N. The full InChI is InChI=1S/C52H64N4O6S/c1-5-9-25-59-37-11-13-43-41(29-37)39(17-21-53-43)49(45-27-35-19-23-55(45)31-33(35)7-3)61-51(57)47-15-16-48(63-47)52(58)62-50(46-28-36-20-24-56(46)32-34(36)8-4)40-18-22-54-44-14-12-38(30-42(40)44)60-26-10-6-2/h11-18,21-22,29-30,33-36,45-46,49-50H,5-10,19-20,23-28,31-32H2,1-4H3/t33-,34-,35-,36-,45-,46-,49-,50-/m0/s1.

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

bis[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate has a molecular weight of 873.17 g/mol, XLogP of 11.24, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(S)-(6-butoxyquinolin-4-yl)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]methyl] thiophene-2,5-dicarboxylate is sourced from PubChem (CID 146164734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).