4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol

C40H34F3N2O2+ — CID 162397272

IUPAC4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol
SMILESC=C[C@H]1C[N@+]2(Cc3cc(F)c(F)c(F)c3)CC[C@H]1C[C@@H]2[C@@H](Oc1cc2ccccc2c2ccccc12)c1ccnc2ccc(O)cc12
InChIInChI=1S/C40H33F3N2O2/c1-2-25-23-45(22-24-17-34(41)39(43)35(42)18-24)16-14-26(25)19-37(45)40(32-13-15-44-36-12-11-28(46)21-33(32)36)47-38-20-27-7-3-4-8-29(27)30-9-5-6-10-31(30)38/h2-13,15,17-18,20-21,25-26,37,40H,1,14,16,19,22-23H2/p+1/t25-,26-,37+,40-,45+/m0/s1
InChIKeyHWBNXDUBUBUONF-FSUKNUAOSA-O
MW631.72 g/mol
LogP9.40
Rot. Bonds7

About 4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]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]-phenanthren-9-yloxymethyl]quinolin-6-ol (PubChem CID 162397272) has the molecular formula C40H34F3N2O2+ and a molecular weight of 631.72 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]-phenanthren-9-yloxymethyl]quinolin-6-ol.

Molecular Properties

Compound Name4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol
PubChem CID162397272
Molecular FormulaC40H34F3N2O2+
Molecular Weight631.72 g/mol
Exact Mass631.26
IUPAC Name4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol
SMILESC=C[C@H]1C[N@+]2(Cc3cc(F)c(F)c(F)c3)CC[C@H]1C[C@@H]2[C@@H](Oc1cc2ccccc2c2ccccc12)c1ccnc2ccc(O)cc12
InChIInChI=1S/C40H33F3N2O2/c1-2-25-23-45(22-24-17-34(41)39(43)35(42)18-24)16-14-26(25)19-37(45)40(32-13-15-44-36-12-11-28(46)21-33(32)36)47-38-20-27-7-3-4-8-29(27)30-9-5-6-10-31(30)38/h2-13,15,17-18,20-21,25-26,37,40H,1,14,16,19,22-23H2/p+1/t25-,26-,37+,40-,45+/m0/s1
InChIKeyHWBNXDUBUBUONF-FSUKNUAOSA-O
XLogP9.40
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.72
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]quinolin-6-ol with MolForge

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Related Compounds

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Quinine
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Imlunestrant
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Hydroquinidine
CID 91503
Quinine Hydrochloride
CID 91558
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
CID 1065
(-)-Dihydroquinine
CID 121515
Hydroquinidine hydrochloride
CID 16211709
Ethylhydrocupreine hydrochloride
CID 16219340
Optochin
CID 87880
Quinine hydrochloride dihydrate
CID 16211283
Epiquinidine
CID 94175

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]-phenanthren-9-yloxymethyl]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]-phenanthren-9-yloxymethyl]quinolin-6-ol (CID 162397272) is 4-[(S)-[(1S,2R,4S,5R)-5-ethenyl-1-[(3,4,5-trifluorophenyl)methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-phenanthren-9-yloxymethyl]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]-phenanthren-9-yloxymethyl]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]-phenanthren-9-yloxymethyl]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](Oc1cc2ccccc2c2ccccc12)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]-phenanthren-9-yloxymethyl]quinolin-6-ol?
The InChIKey is HWBNXDUBUBUONF-FSUKNUAOSA-O. The full InChI is InChI=1S/C40H33F3N2O2/c1-2-25-23-45(22-24-17-34(41)39(43)35(42)18-24)16-14-26(25)19-37(45)40(32-13-15-44-36-12-11-28(46)21-33(32)36)47-38-20-27-7-3-4-8-29(27)30-9-5-6-10-31(30)38/h2-13,15,17-18,20-21,25-26,37,40H,1,14,16,19,22-23H2/p+1/t25-,26-,37+,40-,45+/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]-phenanthren-9-yloxymethyl]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]-phenanthren-9-yloxymethyl]quinolin-6-ol has a molecular weight of 631.72 g/mol, XLogP of 9.40, 7 rotatable bonds, 1 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]-phenanthren-9-yloxymethyl]quinolin-6-ol is sourced from PubChem (CID 162397272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).