[(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate

C22H26N2O4 — CID 10762459

IUPAC[(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate
SMILESCOc1ccc2nccc([C@H](OC(=O)C(C)C)[C@H]3C[C@@H]4CCN3CC4=O)c2c1
InChIInChI=1S/C22H26N2O4/c1-13(2)22(26)28-21(19-10-14-7-9-24(19)12-20(14)25)16-6-8-23-18-5-4-15(27-3)11-17(16)18/h4-6,8,11,13-14,19,21H,7,9-10,12H2,1-3H3/t14-,19+,21-/m0/s1
InChIKeyQCAAVTUXWXLEKD-ZKYUUJBMSA-N
MW382.46 g/mol
LogP3.15
Rot. Bonds5

About [(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate

[(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate (PubChem CID 10762459) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is [(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate
PubChem CID10762459
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name[(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate
SMILESCOc1ccc2nccc([C@H](OC(=O)C(C)C)[C@H]3C[C@@H]4CCN3CC4=O)c2c1
InChIInChI=1S/C22H26N2O4/c1-13(2)22(26)28-21(19-10-14-7-9-24(19)12-20(14)25)16-6-8-23-18-5-4-15(27-3)11-17(16)18/h4-6,8,11,13-14,19,21H,7,9-10,12H2,1-3H3/t14-,19+,21-/m0/s1
InChIKeyQCAAVTUXWXLEKD-ZKYUUJBMSA-N
XLogP3.15
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(R)-[(2S,4S,5S)-5-(1-fluoroethyl)-5-hydroxy-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 102252633
[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 990629
[(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
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate
CID 91082491
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate
CID 164672445
[(S)-[(2R,5S,6S)-6-(1,1-difluoroethyl)-1-azabicyclo[3.2.1]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 11712652
1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate
CID 89388611
[(S)-[5-[(1Z,3E)-5-amino-5-oxopenta-1,3-dienyl]-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 135001605
[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 11869405
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 53297453
[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 88731876

Frequently Asked Questions

What is the IUPAC name of [(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate?
The IUPAC name of [(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate (CID 10762459) is [(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate.
What is the SMILES notation for [(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate?
The canonical SMILES for [(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate is COc1ccc2nccc([C@H](OC(=O)C(C)C)[C@H]3C[C@@H]4CCN3CC4=O)c2c1.
What is the InChIKey of [(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate?
The InChIKey is QCAAVTUXWXLEKD-ZKYUUJBMSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-13(2)22(26)28-21(19-10-14-7-9-24(19)12-20(14)25)16-6-8-23-18-5-4-15(27-3)11-17(16)18/h4-6,8,11,13-14,19,21H,7,9-10,12H2,1-3H3/t14-,19+,21-/m0/s1.
What are the key properties of [(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate?
[(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate has a molecular weight of 382.46 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-(6-methoxyquinolin-4-yl)-[(2R,4S)-5-oxo-1-azabicyclo[2.2.2]octan-2-yl]methyl] 2-methylpropanoate is sourced from PubChem (CID 10762459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).