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

C44H44N4O4S — CID 146164737

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

bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2,5-dicarboxylate (PubChem CID 146164737) has the molecular formula C44H44N4O4S and a molecular weight of 724.93 g/mol. Its IUPAC name is bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2,5-dicarboxylate.

Molecular Properties

• Compound Name: bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2,5-dicarboxylate
• PubChem CID: 146164737
• Molecular Formula: C44H44N4O4S
• Molecular Weight: 724.93 g/mol
• Exact Mass: 724.31
• IUPAC Name: bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 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](c2ccnc3ccccc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)s1)c1ccnc2ccccc12
• InChI: InChI=1S/C44H44N4O4S/c1-3-27-25-47-21-17-29(27)23-37(47)41(33-15-19-45-35-11-7-5-9-31(33)35)51-43(49)39-13-14-40(53-39)44(50)52-42(34-16-20-46-36-12-8-6-10-32(34)36)38-24-30-18-22-48(38)26-28(30)4-2/h3-16,19-20,27-30,37-38,41-42H,1-2,17-18,21-26H2/t27-,28-,29-,30-,37-,38-,41-,42-/m0/s1
• InChIKey: RNBOQMWMBUOZSI-XMHUXAHFSA-N
• XLogP: 8.43
• TPSA: 84.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.93
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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]-quinolin-4-ylmethyl] thiophene-2,5-dicarboxylate?

The IUPAC name of bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2,5-dicarboxylate (CID 146164737) is bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 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]-quinolin-4-ylmethyl] thiophene-2,5-dicarboxylate?

The canonical SMILES for bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 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](c2ccnc3ccccc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3C=C)s1)c1ccnc2ccccc12.

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

The InChIKey is RNBOQMWMBUOZSI-XMHUXAHFSA-N. The full InChI is InChI=1S/C44H44N4O4S/c1-3-27-25-47-21-17-29(27)23-37(47)41(33-15-19-45-35-11-7-5-9-31(33)35)51-43(49)39-13-14-40(53-39)44(50)52-42(34-16-20-46-36-12-8-6-10-32(34)36)38-24-30-18-22-48(38)26-28(30)4-2/h3-16,19-20,27-30,37-38,41-42H,1-2,17-18,21-26H2/t27-,28-,29-,30-,37-,38-,41-,42-/m0/s1.

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

bis[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2,5-dicarboxylate has a molecular weight of 724.93 g/mol, XLogP of 8.43, 10 rotatable bonds, 0 hydrogen bond donors, and 9 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]-quinolin-4-ylmethyl] thiophene-2,5-dicarboxylate is sourced from PubChem (CID 146164737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).