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

C27H27F3N2O2 — CID 70683571

IUPAC(S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESCOc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4/C=C/c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C27H27F3N2O2/c1-34-21-8-9-24-23(15-21)22(10-12-31-24)26(33)25-14-18-11-13-32(25)16-19(18)5-2-17-3-6-20(7-4-17)27(28,29)30/h2-10,12,15,18-19,25-26,33H,11,13-14,16H2,1H3/b5-2+/t18-,19-,25+,26-/m0/s1
InChIKeySLPUIFQXOQXCRQ-GVTBFAIVSA-N
MW468.52 g/mol
LogP5.72
Rot. Bonds5

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

(S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol (PubChem CID 70683571) has the molecular formula C27H27F3N2O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is (S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol.

Molecular Properties

Compound Name(S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
PubChem CID70683571
Molecular FormulaC27H27F3N2O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name(S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESCOc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4/C=C/c3ccc(C(F)(F)F)cc3)c2c1
InChIInChI=1S/C27H27F3N2O2/c1-34-21-8-9-24-23(15-21)22(10-12-31-24)26(33)25-14-18-11-13-32(25)16-19(18)5-2-17-3-6-20(7-4-17)27(28,29)30/h2-10,12,15,18-19,25-26,33H,11,13-14,16H2,1H3/b5-2+/t18-,19-,25+,26-/m0/s1
InChIKeySLPUIFQXOQXCRQ-GVTBFAIVSA-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

Analyze (S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The IUPAC name of (S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol (CID 70683571) is (S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol.
What is the SMILES notation for (S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The canonical SMILES for (S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol is COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4/C=C/c3ccc(C(F)(F)F)cc3)c2c1.
What is the InChIKey of (S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The InChIKey is SLPUIFQXOQXCRQ-GVTBFAIVSA-N. The full InChI is InChI=1S/C27H27F3N2O2/c1-34-21-8-9-24-23(15-21)22(10-12-31-24)26(33)25-14-18-11-13-32(25)16-19(18)5-2-17-3-6-20(7-4-17)27(28,29)30/h2-10,12,15,18-19,25-26,33H,11,13-14,16H2,1H3/b5-2+/t18-,19-,25+,26-/m0/s1.
What are the key properties of (S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol?
(S)-(6-methoxyquinolin-4-yl)-[(2R,4S,5S)-5-[(E)-2-[4-(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)-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol is sourced from PubChem (CID 70683571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).