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

C26H26N2O2 — CID 11870862

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

[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate (PubChem CID 11870862) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate.

Molecular Properties

• Compound Name: [(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
• PubChem CID: 11870862
• Molecular Formula: C26H26N2O2
• Molecular Weight: 398.51 g/mol
• Exact Mass: 398.20
• IUPAC Name: [(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
• SMILES: C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)c1ccccc1)c1ccnc2ccccc12
• InChI: InChI=1S/C26H26N2O2/c1-2-18-17-28-15-13-20(18)16-24(28)25(30-26(29)19-8-4-3-5-9-19)22-12-14-27-23-11-7-6-10-21(22)23/h2-12,14,18,20,24-25H,1,13,15-17H2/t18-,20-,24-,25+/m1/s1
• InChIKey: XOEFQGQIXMPRIN-KAORUIQYSA-N
• XLogP: 5.03
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.51
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate?

The IUPAC name of [(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate (CID 11870862) is [(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate.

What is the SMILES notation for [(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate?

The canonical SMILES for [(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate is C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)c1ccccc1)c1ccnc2ccccc12.

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

The InChIKey is XOEFQGQIXMPRIN-KAORUIQYSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-2-18-17-28-15-13-20(18)16-24(28)25(30-26(29)19-8-4-3-5-9-19)22-12-14-27-23-11-7-6-10-21(22)23/h2-12,14,18,20,24-25H,1,13,15-17H2/t18-,20-,24-,25+/m1/s1.

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

[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate has a molecular weight of 398.51 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate is sourced from PubChem (CID 11870862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).