[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (3S)-2,2-dimethyl-5-oxo-3,5-diphenylpentanoate

C38H40N2O3 — CID 11028208

About [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (3S)-2,2-dimethyl-5-oxo-3,5-diphenylpentanoate

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (3S)-2,2-dimethyl-5-oxo-3,5-diphenylpentanoate (PubChem CID 11028208) has the molecular formula C38H40N2O3 and a molecular weight of 572.75 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (3S)-2,2-dimethyl-5-oxo-3,5-diphenylpentanoate.

Molecular Properties

• Compound Name: [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (3S)-2,2-dimethyl-5-oxo-3,5-diphenylpentanoate
• PubChem CID: 11028208
• Molecular Formula: C38H40N2O3
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.30
• IUPAC Name: [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (3S)-2,2-dimethyl-5-oxo-3,5-diphenylpentanoate
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)C(C)(C)[C@@H](CC(=O)c1ccccc1)c1ccccc1)c1ccnc2ccccc12
• InChI: InChI=1S/C38H40N2O3/c1-4-26-25-40-22-20-29(26)23-34(40)36(31-19-21-39-33-18-12-11-17-30(31)33)43-37(42)38(2,3)32(27-13-7-5-8-14-27)24-35(41)28-15-9-6-10-16-28/h4-19,21,26,29,32,34,36H,1,20,22-25H2,2-3H3/t26-,29-,32-,34+,36-/m0/s1
• InChIKey: ZAJDCYQDCUASTL-XTFGZPQZSA-N
• XLogP: 7.80
• TPSA: 59.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (3S)-2,2-dimethyl-5-oxo-3,5-diphenylpentanoate?

The IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (3S)-2,2-dimethyl-5-oxo-3,5-diphenylpentanoate (CID 11028208) is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (3S)-2,2-dimethyl-5-oxo-3,5-diphenylpentanoate.

What is the SMILES notation for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (3S)-2,2-dimethyl-5-oxo-3,5-diphenylpentanoate?

The canonical SMILES for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (3S)-2,2-dimethyl-5-oxo-3,5-diphenylpentanoate is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)C(C)(C)[C@@H](CC(=O)c1ccccc1)c1ccccc1)c1ccnc2ccccc12.

What is the InChIKey of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (3S)-2,2-dimethyl-5-oxo-3,5-diphenylpentanoate?

The InChIKey is ZAJDCYQDCUASTL-XTFGZPQZSA-N. The full InChI is InChI=1S/C38H40N2O3/c1-4-26-25-40-22-20-29(26)23-34(40)36(31-19-21-39-33-18-12-11-17-30(31)33)43-37(42)38(2,3)32(27-13-7-5-8-14-27)24-35(41)28-15-9-6-10-16-28/h4-19,21,26,29,32,34,36H,1,20,22-25H2,2-3H3/t26-,29-,32-,34+,36-/m0/s1.

What are the key properties of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (3S)-2,2-dimethyl-5-oxo-3,5-diphenylpentanoate?

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (3S)-2,2-dimethyl-5-oxo-3,5-diphenylpentanoate has a molecular weight of 572.75 g/mol, XLogP of 7.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (3S)-2,2-dimethyl-5-oxo-3,5-diphenylpentanoate is sourced from PubChem (CID 11028208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).