[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate

C33H40N2O3 — CID 21175957

About [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 21175957) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

• Compound Name: [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
• PubChem CID: 21175957
• Molecular Formula: C33H40N2O3
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.30
• IUPAC Name: [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)[C@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C33H40N2O3/c1-6-24-20-35-16-14-26(24)18-31(35)32(28-13-15-34-30-12-11-27(37-5)19-29(28)30)38-33(36)22(4)25-9-7-23(8-10-25)17-21(2)3/h6-13,15,19,21-22,24,26,31-32H,1,14,16-18,20H2,2-5H3/t22-,24+,26+,31-,32+/m1/s1
• InChIKey: KHTBQXMEHFNCNM-FOXCWDAYSA-N
• XLogP: 6.73
• TPSA: 51.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	6.73
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]-(6-methoxyquinolin-4-yl)methyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate?

The IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate (CID 21175957) is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate.

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

The canonical SMILES for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)[C@H](C)c1ccc(CC(C)C)cc1)c1ccnc2ccc(OC)cc12.

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

The InChIKey is KHTBQXMEHFNCNM-FOXCWDAYSA-N. The full InChI is InChI=1S/C33H40N2O3/c1-6-24-20-35-16-14-26(24)18-31(35)32(28-13-15-34-30-12-11-27(37-5)19-29(28)30)38-33(36)22(4)25-9-7-23(8-10-25)17-21(2)3/h6-13,15,19,21-22,24,26,31-32H,1,14,16-18,20H2,2-5H3/t22-,24+,26+,31-,32+/m1/s1.

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

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 512.69 g/mol, XLogP of 6.73, 9 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]-(6-methoxyquinolin-4-yl)methyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 21175957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).