2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine

C22H29N3O2 — CID 89185204

About 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine

2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine (PubChem CID 89185204) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine.

Molecular Properties

• Compound Name: 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine
• PubChem CID: 89185204
• Molecular Formula: C22H29N3O2
• Molecular Weight: 367.49 g/mol
• Exact Mass: 367.23
• IUPAC Name: 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine
• SMILES: C=CC1CN2CCC1CC2[C@@H](OCCN)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C22H29N3O2/c1-3-15-14-25-10-7-16(15)12-21(25)22(27-11-8-23)18-6-9-24-20-5-4-17(26-2)13-19(18)20/h3-6,9,13,15-16,21-22H,1,7-8,10-12,14,23H2,2H3/t15?,16?,21?,22-/m0/s1
• InChIKey: YIEXQXCVFODNIE-CWFBCUTFSA-N
• XLogP: 3.16
• TPSA: 60.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.49
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
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 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine?

The IUPAC name of 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine (CID 89185204) is 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine.

What is the SMILES notation for 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine?

The canonical SMILES for 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine is C=CC1CN2CCC1CC2[C@@H](OCCN)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine?

The InChIKey is YIEXQXCVFODNIE-CWFBCUTFSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-3-15-14-25-10-7-16(15)12-21(25)22(27-11-8-23)18-6-9-24-20-5-4-17(26-2)13-19(18)20/h3-6,9,13,15-16,21-22H,1,7-8,10-12,14,23H2,2H3/t15?,16?,21?,22-/m0/s1.

What are the key properties of 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine?

2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine has a molecular weight of 367.49 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]ethanamine is sourced from PubChem (CID 89185204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).