4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline

C38H33F12N2O2+ — CID 134832997

IUPAC4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
SMILESC=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1C[C@@H]2[C@@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C38H33F12N2O2/c1-3-23-19-52(18-21-10-25(35(39,40)41)15-26(11-21)36(42,43)44)9-7-24(23)14-33(52)34(30-6-8-51-32-5-4-29(53-2)17-31(30)32)54-20-22-12-27(37(45,46)47)16-28(13-22)38(48,49)50/h3-6,8,10-13,15-17,23-24,33-34H,1,7,9,14,18-20H2,2H3/q+1/t23?,24?,33-,34+,52?/m1/s1
InChIKeyTTYOPLRHPVZOCA-IWIVKPEWSA-N
MW777.67 g/mol
LogP11.19
Rot. Bonds9

About 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline

4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline (PubChem CID 134832997) has the molecular formula C38H33F12N2O2+ and a molecular weight of 777.67 g/mol. Its IUPAC name is 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline.

Molecular Properties

Compound Name4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
PubChem CID134832997
Molecular FormulaC38H33F12N2O2+
Molecular Weight777.67 g/mol
Exact Mass777.23
IUPAC Name4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
SMILESC=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1C[C@@H]2[C@@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C38H33F12N2O2/c1-3-23-19-52(18-21-10-25(35(39,40)41)15-26(11-21)36(42,43)44)9-7-24(23)14-33(52)34(30-6-8-51-32-5-4-29(53-2)17-31(30)32)54-20-22-12-27(37(45,46)47)16-28(13-22)38(48,49)50/h3-6,8,10-13,15-17,23-24,33-34H,1,7,9,14,18-20H2,2H3/q+1/t23?,24?,33-,34+,52?/m1/s1
InChIKeyTTYOPLRHPVZOCA-IWIVKPEWSA-N
XLogP11.19
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.67
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline with MolForge

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Related Compounds

(R)-[(2R,4R,5S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 156594779
4-[(R)-[(1S,2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinolin-6-ol
CID 102233248
4-[(R)-[(2S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]-6-methoxyquinoline
CID 101173000
(S)-[(2R)-1-[[3,5-bis[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 134832685
[5-ethenyl-1-[[3-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 123692956
(R)-[(2S,4S,5R)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide
CID 10864671
(S)-[(1S,2R,4S,5S)-5-ethenyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol bromide
CID 127263391
1-[(R)-(1-benzyl-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 134838910
4-[(R)-[(2S,4S,5R)-1-[(3,5-ditert-butyl-4-methoxyphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-phenylmethoxymethyl]quinoline
CID 11083027
[1-[(4-tert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 123469933
(R)-[(2S,4S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 71665317
4-[(S)-butoxy-[(2R,4S,5R)-1-[(3,5-ditert-butylphenyl)methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]quinolin-6-ol bromide
CID 71698090

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?
The IUPAC name of 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline (CID 134832997) is 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline.
What is the SMILES notation for 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?
The canonical SMILES for 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline is C=CC1C[N+]2(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCC1C[C@@H]2[C@@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?
The InChIKey is TTYOPLRHPVZOCA-IWIVKPEWSA-N. The full InChI is InChI=1S/C38H33F12N2O2/c1-3-23-19-52(18-21-10-25(35(39,40)41)15-26(11-21)36(42,43)44)9-7-24(23)14-33(52)34(30-6-8-51-32-5-4-29(53-2)17-31(30)32)54-20-22-12-27(37(45,46)47)16-28(13-22)38(48,49)50/h3-6,8,10-13,15-17,23-24,33-34H,1,7,9,14,18-20H2,2H3/q+1/t23?,24?,33-,34+,52?/m1/s1.
What are the key properties of 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?
4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline has a molecular weight of 777.67 g/mol, XLogP of 11.19, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-[3,5-bis(trifluoromethyl)phenyl]methoxy-[(2R)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline is sourced from PubChem (CID 134832997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).