4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol

C26H26F3N2O2+ — CID 162397274

About 4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol

4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol (PubChem CID 162397274) has the molecular formula C26H26F3N2O2+ and a molecular weight of 455.50 g/mol. Its IUPAC name is 4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol.

Molecular Properties

• Compound Name: 4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
• PubChem CID: 162397274
• Molecular Formula: C26H26F3N2O2+
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.19
• IUPAC Name: 4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
• SMILES: C=C[C@H]1C[N@+]2(Cc3cc(F)c(F)c(F)c3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(O)cc12
• InChI: InChI=1S/C26H25F3N2O2/c1-2-16-14-31(13-15-9-21(27)25(29)22(28)10-15)8-6-17(16)11-24(31)26(33)19-5-7-30-23-4-3-18(32)12-20(19)23/h2-5,7,9-10,12,16-17,24,26,33H,1,6,8,11,13-14H2/p+1/t16-,17-,24+,26-,31+/m0/s1
• InChIKey: CXPOCMLTLBOEOI-MHCUARLVSA-O
• XLogP: 5.00
• TPSA: 53.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?

The IUPAC name of 4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol (CID 162397274) is 4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol.

What is the SMILES notation for 4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?

The canonical SMILES for 4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol is C=C[C@H]1C[N@+]2(Cc3cc(F)c(F)c(F)c3)CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(O)cc12.

What is the InChIKey of 4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?

The InChIKey is CXPOCMLTLBOEOI-MHCUARLVSA-O. The full InChI is InChI=1S/C26H25F3N2O2/c1-2-16-14-31(13-15-9-21(27)25(29)22(28)10-15)8-6-17(16)11-24(31)26(33)19-5-7-30-23-4-3-18(32)12-20(19)23/h2-5,7,9-10,12,16-17,24,26,33H,1,6,8,11,13-14H2/p+1/t16-,17-,24+,26-,31+/m0/s1.

What are the key properties of 4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol?

4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol has a molecular weight of 455.50 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol is sourced from PubChem (CID 162397274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).