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]-6-methoxyquinoline

C41H36F3N2O2+ — CID 162397273

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]-6-methoxyquinoline
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(OC)cc12
InChIInChI=1S/C41H36F3N2O2/c1-3-26-24-46(23-25-18-35(42)40(44)36(43)19-25)17-15-27(26)20-38(46)41(33-14-16-45-37-13-12-29(47-2)22-34(33)37)48-39-21-28-8-4-5-9-30(28)31-10-6-7-11-32(31)39/h3-14,16,18-19,21-22,26-27,38,41H,1,15,17,20,23-24H2,2H3/q+1/t26-,27-,38+,41-,46+/m0/s1
InChIKeyPWYJICNLXGHYLG-FVKRUOBJSA-N
MW645.75 g/mol
LogP9.70
Rot. Bonds8

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]-6-methoxyquinoline

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]-6-methoxyquinoline (PubChem CID 162397273) has the molecular formula C41H36F3N2O2+ and a molecular weight of 645.75 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]-6-methoxyquinoline.

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]-6-methoxyquinoline
PubChem CID162397273
Molecular FormulaC41H36F3N2O2+
Molecular Weight645.75 g/mol
Exact Mass645.27
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]-6-methoxyquinoline
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(OC)cc12
InChIInChI=1S/C41H36F3N2O2/c1-3-26-24-46(23-25-18-35(42)40(44)36(43)19-25)17-15-27(26)20-38(46)41(33-14-16-45-37-13-12-29(47-2)22-34(33)37)48-39-21-28-8-4-5-9-30(28)31-10-6-7-11-32(31)39/h3-14,16,18-19,21-22,26-27,38,41H,1,15,17,20,23-24H2,2H3/q+1/t26-,27-,38+,41-,46+/m0/s1
InChIKeyPWYJICNLXGHYLG-FVKRUOBJSA-N
XLogP9.70
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.75
LogP ≤ 59.70
H-Bond Donors ≤ 50
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]-6-methoxyquinoline with MolForge

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Related Compounds

Quinidine
CID 441074
Quinine
CID 3034034
Hydroquinidine
CID 91503
Quinine Hydrochloride
CID 91558
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
CID 1065
(-)-Dihydroquinine
CID 121515
Hydroquinidine hydrochloride
CID 16211709
Quinine Ethylcarbonate
CID 6975516
Ethylhydrocupreine hydrochloride
CID 16219340
Optochin
CID 87880
Epiquinidine
CID 94175
(6-Methoxy-quinolin-4-yl)-(5-vinyl-1-aza-bicyclo[2.2.2]oct-2-yl)-methanol
CID 3036746

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]-6-methoxyquinoline?
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]-6-methoxyquinoline (CID 162397273) 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]-6-methoxyquinoline.
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]-6-methoxyquinoline?
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]-6-methoxyquinoline 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(OC)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]-6-methoxyquinoline?
The InChIKey is PWYJICNLXGHYLG-FVKRUOBJSA-N. The full InChI is InChI=1S/C41H36F3N2O2/c1-3-26-24-46(23-25-18-35(42)40(44)36(43)19-25)17-15-27(26)20-38(46)41(33-14-16-45-37-13-12-29(47-2)22-34(33)37)48-39-21-28-8-4-5-9-30(28)31-10-6-7-11-32(31)39/h3-14,16,18-19,21-22,26-27,38,41H,1,15,17,20,23-24H2,2H3/q+1/t26-,27-,38+,41-,46+/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]-6-methoxyquinoline?
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]-6-methoxyquinoline has a molecular weight of 645.75 g/mol, XLogP of 9.70, 8 rotatable bonds, 0 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]-6-methoxyquinoline is sourced from PubChem (CID 162397273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).