(S)-[(1R,2R,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol

C20H24N2O3 — CID 71751936

About (S)-[(1R,2R,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol

(S)-[(1R,2R,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol (PubChem CID 71751936) has the molecular formula C20H24N2O3 and a molecular weight of 343.44 g/mol. Its IUPAC name is (S)-[(1R,2R,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol.

Molecular Properties

• Compound Name: (S)-[(1R,2R,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol
• PubChem CID: 71751936
• Molecular Formula: C20H24N2O3
• Molecular Weight: 343.44 g/mol
• Exact Mass: 343.20
• IUPAC Name: (S)-[(1R,2R,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol
• SMILES: [2H]C([2H])([2H])Oc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CC[N@@+]3([O-])C[C@@H]4C=C)c2c1
• InChI: InChI=1S/C20H24N2O3/c1-3-13-12-22(24)9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(25-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-,22+/m0/s1/i2D3
• InChIKey: WVDIZKMXQMCCAA-CDZCJLQDSA-N
• XLogP: 3.19
• TPSA: 65.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.44
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (S)-[(1R,2R,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol?

The IUPAC name of (S)-[(1R,2R,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol (CID 71751936) is (S)-[(1R,2R,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol.

What is the SMILES notation for (S)-[(1R,2R,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol?

The canonical SMILES for (S)-[(1R,2R,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol is [2H]C([2H])([2H])Oc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CC[N@@+]3([O-])C[C@@H]4C=C)c2c1.

What is the InChIKey of (S)-[(1R,2R,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol?

The InChIKey is WVDIZKMXQMCCAA-CDZCJLQDSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-3-13-12-22(24)9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(25-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19+,20-,22+/m0/s1/i2D3.

What are the key properties of (S)-[(1R,2R,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol?

(S)-[(1R,2R,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol has a molecular weight of 343.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[(1R,2R,4S,5R)-5-ethenyl-1-oxido-1-azoniabicyclo[2.2.2]octan-2-yl]-[6-(trideuteriomethoxy)quinolin-4-yl]methanol is sourced from PubChem (CID 71751936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).