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

C26H29N3OS — CID 78152173

IUPAC2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol
SMILESC=CC1CN2CCC1CC2C(O)(CSc1ccccc1N)c1ccnc2ccccc12
InChIInChI=1S/C26H29N3OS/c1-2-18-16-29-14-12-19(18)15-25(29)26(30,17-31-24-10-6-4-8-22(24)27)21-11-13-28-23-9-5-3-7-20(21)23/h2-11,13,18-19,25,30H,1,12,14-17,27H2
InChIKeyORTUUEFIBUQQKT-UHFFFAOYSA-N
MW431.61 g/mol
LogP4.69
Rot. Bonds6

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

2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol (PubChem CID 78152173) has the molecular formula C26H29N3OS and a molecular weight of 431.61 g/mol. Its IUPAC name is 2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol.

Molecular Properties

Compound Name2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol
PubChem CID78152173
Molecular FormulaC26H29N3OS
Molecular Weight431.61 g/mol
Exact Mass431.20
IUPAC Name2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol
SMILESC=CC1CN2CCC1CC2C(O)(CSc1ccccc1N)c1ccnc2ccccc12
InChIInChI=1S/C26H29N3OS/c1-2-18-16-29-14-12-19(18)15-25(29)26(30,17-31-24-10-6-4-8-22(24)27)21-11-13-28-23-9-5-3-7-20(21)23/h2-11,13,18-19,25,30H,1,12,14-17,27H2
InChIKeyORTUUEFIBUQQKT-UHFFFAOYSA-N
XLogP4.69
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol
CID 78152172
1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethane-1,2-diol
CID 78152171
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
(1S)-2-(benzylamino)-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethanol
CID 71697038
(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
(S)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine
CID 134838674
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine
CID 53391468
(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 2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol?
The IUPAC name of 2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol (CID 78152173) is 2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol.
What is the SMILES notation for 2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol?
The canonical SMILES for 2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol is C=CC1CN2CCC1CC2C(O)(CSc1ccccc1N)c1ccnc2ccccc12.
What is the InChIKey of 2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol?
The InChIKey is ORTUUEFIBUQQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3OS/c1-2-18-16-29-14-12-19(18)15-25(29)26(30,17-31-24-10-6-4-8-22(24)27)21-11-13-28-23-9-5-3-7-20(21)23/h2-11,13,18-19,25,30H,1,12,14-17,27H2.
What are the key properties of 2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol?
2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol has a molecular weight of 431.61 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol is sourced from PubChem (CID 78152173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).