N-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide

C22H27N3O2 — CID 71697037

IUPACN-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@](O)(CNC(C)=O)c1ccnc2ccccc12
InChIInChI=1S/C22H27N3O2/c1-3-16-13-25-11-9-17(16)12-21(25)22(27,14-24-15(2)26)19-8-10-23-20-7-5-4-6-18(19)20/h3-8,10,16-17,21,27H,1,9,11-14H2,2H3,(H,24,26)/t16-,17-,21+,22+/m0/s1
InChIKeyOYTXPJXXTWTESH-PEYKTXOXSA-N
MW365.48 g/mol
LogP2.45
Rot. Bonds5

About N-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide

N-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide (PubChem CID 71697037) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide
PubChem CID71697037
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC NameN-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@](O)(CNC(C)=O)c1ccnc2ccccc12
InChIInChI=1S/C22H27N3O2/c1-3-16-13-25-11-9-17(16)12-21(25)22(27,14-24-15(2)26)19-8-10-23-20-7-5-4-6-18(19)20/h3-8,10,16-17,21,27H,1,9,11-14H2,2H3,(H,24,26)/t16-,17-,21+,22+/m0/s1
InChIKeyOYTXPJXXTWTESH-PEYKTXOXSA-N
XLogP2.45
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

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
1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-2-phenylsulfanyl-1-quinolin-4-ylethanol
CID 78152172
2-(2-aminophenyl)sulfanyl-1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethanol
CID 78152173
[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanone
CID 11878701
[(1S)-2-azido-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-quinolin-4-ylethoxy]-tert-butyl-dimethylsilane
CID 71696955
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 134850762
(2S,3S,5S,6S)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-ol
CID 129460966
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide?
The IUPAC name of 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) is N-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide.
What is the SMILES notation for N-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide?
The canonical SMILES for N-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@](O)(CNC(C)=O)c1ccnc2ccccc12.
What is the InChIKey of N-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide?
The InChIKey is OYTXPJXXTWTESH-PEYKTXOXSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-3-16-13-25-11-9-17(16)12-21(25)22(27,14-24-15(2)26)19-8-10-23-20-7-5-4-6-18(19)20/h3-8,10,16-17,21,27H,1,9,11-14H2,2H3,(H,24,26)/t16-,17-,21+,22+/m0/s1.
What are the key properties of N-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide?
N-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide has a molecular weight of 365.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-2-hydroxy-2-quinolin-4-ylethyl]acetamide is sourced from PubChem (CID 71697037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).