1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol

C26H28N2OS — CID 78152172

IUPAC1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol
SMILESC=CC1CN2CCC1CC2C(O)(CSc1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C26H28N2OS/c1-2-19-17-28-15-13-20(19)16-25(28)26(29,18-30-21-8-4-3-5-9-21)23-12-14-27-24-11-7-6-10-22(23)24/h2-12,14,19-20,25,29H,1,13,15-18H2
InChIKeyFLVCNQACXLYZEN-UHFFFAOYSA-N
MW416.59 g/mol
LogP5.11
Rot. Bonds6

About 1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol

1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol (PubChem CID 78152172) has the molecular formula C26H28N2OS and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol.

Molecular Properties

Compound Name1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol
PubChem CID78152172
Molecular FormulaC26H28N2OS
Molecular Weight416.59 g/mol
Exact Mass416.19
IUPAC Name1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol
SMILESC=CC1CN2CCC1CC2C(O)(CSc1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C26H28N2OS/c1-2-19-17-28-15-13-20(19)16-25(28)26(29,18-30-21-8-4-3-5-9-21)23-12-14-27-24-11-7-6-10-22(23)24/h2-12,14,19-20,25,29H,1,13,15-18H2
InChIKeyFLVCNQACXLYZEN-UHFFFAOYSA-N
XLogP5.11
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol with MolForge

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Related Compounds

2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol
CID 78152173
1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethane-1,2-diol
CID 78152171
(1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol
CID 71697038
N-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide
CID 71697037
(2S,3S,5S,6S)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-ol
CID 129460966
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
(S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25203360
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;hydrochloride
CID 3035282
[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanone
CID 11878701
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;dihydrochloride
CID 18625690
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;hydrate
CID 173424954

Frequently Asked Questions

What is the IUPAC name of 1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol?
The IUPAC name of 1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol (CID 78152172) is 1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol.
What is the SMILES notation for 1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol?
The canonical SMILES for 1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol is C=CC1CN2CCC1CC2C(O)(CSc1ccccc1)c1ccnc2ccccc12.
What is the InChIKey of 1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol?
The InChIKey is FLVCNQACXLYZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2OS/c1-2-19-17-28-15-13-20(19)16-25(28)26(29,18-30-21-8-4-3-5-9-21)23-12-14-27-24-11-7-6-10-22(23)24/h2-12,14,19-20,25,29H,1,13,15-18H2.
What are the key properties of 1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol?
1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol has a molecular weight of 416.59 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol is sourced from PubChem (CID 78152172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).