(S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol

C27H27F3N2O2 — CID 71595106

IUPAC(S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESCOc1ccc2nccc([C@H](O)C3CC4CCN3CC4/C=C/c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C27H27F3N2O2/c1-34-21-7-8-24-23(15-21)22(9-11-31-24)26(33)25-14-18-10-12-32(25)16-19(18)6-5-17-3-2-4-20(13-17)27(28,29)30/h2-9,11,13,15,18-19,25-26,33H,10,12,14,16H2,1H3/b6-5+/t18?,19?,25?,26-/m0/s1
InChIKeyWDRVJZAYRDLXQQ-AMCBQQMTSA-N
MW468.52 g/mol
LogP5.72
Rot. Bonds5

About (S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol

(S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol (PubChem CID 71595106) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is (S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol.

Molecular Properties

Compound Name(S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
PubChem CID71595106
Molecular FormulaC27H27F3N2O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name(S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESCOc1ccc2nccc([C@H](O)C3CC4CCN3CC4/C=C/c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C27H27F3N2O2/c1-34-21-7-8-24-23(15-21)22(9-11-31-24)26(33)25-14-18-10-12-32(25)16-19(18)6-5-17-3-2-4-20(13-17)27(28,29)30/h2-9,11,13,15,18-19,25-26,33H,10,12,14,16H2,1H3/b6-5+/t18?,19?,25?,26-/m0/s1
InChIKeyWDRVJZAYRDLXQQ-AMCBQQMTSA-N
XLogP5.72
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.52
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Quinidine
CID 441074
Quinine
CID 3034034
Quinine Sulfate
CID 16051948
Hydroquinidine
CID 91503
Quinidine sulfate anhydrous
CID 441326
Quinine Hydrochloride
CID 91558
Cinchonan-9-ol, 6'-methoxy-, (8alpha,9R)-
CID 1065
(-)-Dihydroquinine
CID 121515
Quinine Bisulfate
CID 11949689
Quinidine Gluconate
CID 94328
Hydroquinidine hydrochloride
CID 16211709
Quinine sulfate dihydrate
CID 16211610

Frequently Asked Questions

What is the IUPAC name of (S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The IUPAC name of (S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol (CID 71595106) is (S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol.
What is the SMILES notation for (S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The canonical SMILES for (S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol is COc1ccc2nccc([C@H](O)C3CC4CCN3CC4/C=C/c3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of (S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The InChIKey is WDRVJZAYRDLXQQ-AMCBQQMTSA-N. The full InChI is InChI=1S/C27H27F3N2O2/c1-34-21-7-8-24-23(15-21)22(9-11-31-24)26(33)25-14-18-10-12-32(25)16-19(18)6-5-17-3-2-4-20(13-17)27(28,29)30/h2-9,11,13,15,18-19,25-26,33H,10,12,14,16H2,1H3/b6-5+/t18?,19?,25?,26-/m0/s1.
What are the key properties of (S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
(S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol has a molecular weight of 468.52 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(6-methoxyquinolin-4-yl)-[5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol is sourced from PubChem (CID 71595106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).