[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate

C21H24N2O2 — CID 134850762

IUPAC[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
SMILESC=C[C@H]1CN2CCC1CC2[C@H](OC(C)=O)c1ccnc2ccccc12
InChIInChI=1S/C21H24N2O2/c1-3-15-13-23-11-9-16(15)12-20(23)21(25-14(2)24)18-8-10-22-19-7-5-4-6-17(18)19/h3-8,10,15-16,20-21H,1,9,11-13H2,2H3/t15-,16?,20?,21+/m0/s1
InChIKeyNDBICTMGDYGBFE-PLTVEZAISA-N
MW336.44 g/mol
LogP3.74
Rot. Bonds4

About [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate

[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate (PubChem CID 134850762) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate.

Molecular Properties

Compound Name[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
PubChem CID134850762
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
SMILESC=C[C@H]1CN2CCC1CC2[C@H](OC(C)=O)c1ccnc2ccccc12
InChIInChI=1S/C21H24N2O2/c1-3-15-13-23-11-9-16(15)12-20(23)21(25-14(2)24)18-8-10-22-19-7-5-4-6-17(18)19/h3-8,10,15-16,20-21H,1,9,11-13H2,2H3/t15-,16?,20?,21+/m0/s1
InChIKeyNDBICTMGDYGBFE-PLTVEZAISA-N
XLogP3.74
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate
CID 2829152
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
CID 11870862
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-fluoroquinolin-4-yl)methyl] acetate
CID 88989171
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-fluoroquinolin-4-yl)methyl] acetate
CID 138743523
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate
CID 23247897
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 98642697
[(S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178996
[(R)-[(2R,4S,5S)-5-pent-4-enyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 10785928
4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid
CID 1068909
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate
CID 5018597
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate
CID 11895344

Frequently Asked Questions

What is the IUPAC name of [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate?
The IUPAC name of [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate (CID 134850762) is [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate.
What is the SMILES notation for [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate?
The canonical SMILES for [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate is C=C[C@H]1CN2CCC1CC2[C@H](OC(C)=O)c1ccnc2ccccc12.
What is the InChIKey of [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate?
The InChIKey is NDBICTMGDYGBFE-PLTVEZAISA-N. The full InChI is InChI=1S/C21H24N2O2/c1-3-15-13-23-11-9-16(15)12-20(23)21(25-14(2)24)18-8-10-22-19-7-5-4-6-17(18)19/h3-8,10,15-16,20-21H,1,9,11-13H2,2H3/t15-,16?,20?,21+/m0/s1.
What are the key properties of [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate?
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate has a molecular weight of 336.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate is sourced from PubChem (CID 134850762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).