3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid

C24H29N3O5 — CID 67163146

About 3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid

3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid (PubChem CID 67163146) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid
• PubChem CID: 67163146
• Molecular Formula: C24H29N3O5
• Molecular Weight: 439.51 g/mol
• Exact Mass: 439.21
• IUPAC Name: 3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid
• SMILES: C=CC1CN2CCC1C[C@H]2[C@H](OC(=O)NCCC(=O)O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C24H29N3O5/c1-3-15-14-27-11-8-16(15)12-21(27)23(32-24(30)26-10-7-22(28)29)18-6-9-25-20-5-4-17(31-2)13-19(18)20/h3-6,9,13,15-16,21,23H,1,7-8,10-12,14H2,2H3,(H,26,30)(H,28,29)/t15?,16?,21-,23+/m0/s1
• InChIKey: SZVMPNSYDZTALM-YAZQHSKLSA-N
• XLogP: 3.38
• TPSA: 100.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.51
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
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 3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid?

The IUPAC name of 3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid (CID 67163146) is 3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid.

What is the SMILES notation for 3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid?

The canonical SMILES for 3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid is C=CC1CN2CCC1C[C@H]2[C@H](OC(=O)NCCC(=O)O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid?

The InChIKey is SZVMPNSYDZTALM-YAZQHSKLSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-3-15-14-27-11-8-16(15)12-21(27)23(32-24(30)26-10-7-22(28)29)18-6-9-25-20-5-4-17(31-2)13-19(18)20/h3-6,9,13,15-16,21,23H,1,7-8,10-12,14H2,2H3,(H,26,30)(H,28,29)/t15?,16?,21-,23+/m0/s1.

What are the key properties of 3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid?

3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid has a molecular weight of 439.51 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(R)-[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbonylamino]propanoic acid is sourced from PubChem (CID 67163146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).