(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)

C24H27F6N3O5 — CID 53328074

About (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)

(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 53328074) has the molecular formula C24H27F6N3O5 and a molecular weight of 551.48 g/mol. Its IUPAC name is (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 53328074
• Molecular Formula: C24H27F6N3O5
• Molecular Weight: 551.48 g/mol
• Exact Mass: 551.19
• IUPAC Name: (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](N)c1ccnc2ccc(OC)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H25N3O.2C2HF3O2/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18;2*3-2(4,5)1(6)7/h3-6,8,11,13-14,19-20H,1,7,9-10,12,21H2,2H3;2*(H,6,7)/t13-,14-,19+,20+;;/m0../s1
• InChIKey: NNTMWKCJJYZSQO-FPYWIVBFSA-N
• XLogP: 4.41
• TPSA: 125.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.48
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid) (CID 53328074) is (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](N)c1ccnc2ccc(OC)cc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NNTMWKCJJYZSQO-FPYWIVBFSA-N. The full InChI is InChI=1S/C20H25N3O.2C2HF3O2/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18;2*3-2(4,5)1(6)7/h3-6,8,11,13-14,19-20H,1,7,9-10,12,21H2,2H3;2*(H,6,7)/t13-,14-,19+,20+;;/m0../s1.

What are the key properties of (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid)?

(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 551.48 g/mol, XLogP of 4.41, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 53328074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).