(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate

C37H58N2O4 — CID 90428233

About (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate

(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate (PubChem CID 90428233) has the molecular formula C37H58N2O4 and a molecular weight of 594.88 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate.

Molecular Properties

• Compound Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate
• PubChem CID: 90428233
• Molecular Formula: C37H58N2O4
• Molecular Weight: 594.88 g/mol
• Exact Mass: 594.44
• IUPAC Name: (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.CCCCCCCCCCCCCC(=O)OC(C)C
• InChI: InChI=1S/C20H24N2O2.C17H34O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;16H,4-15H2,1-3H3/t13-,14-,19-,20+;/m0./s1
• InChIKey: UUJZLEDFWBLLSE-DSXUQNDKSA-N
• XLogP: 8.81
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.88
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate?

The IUPAC name of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate (CID 90428233) is (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate.

What is the SMILES notation for (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate?

The canonical SMILES for (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.CCCCCCCCCCCCCC(=O)OC(C)C.

What is the InChIKey of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate?

The InChIKey is UUJZLEDFWBLLSE-DSXUQNDKSA-N. The full InChI is InChI=1S/C20H24N2O2.C17H34O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)19-16(2)3/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;16H,4-15H2,1-3H3/t13-,14-,19-,20+;/m0./s1.

What are the key properties of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate?

(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate has a molecular weight of 594.88 g/mol, XLogP of 8.81, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;propan-2-yl tetradecanoate is sourced from PubChem (CID 90428233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).