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

C22H28N2O3 — CID 990629

IUPAC[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
SMILESCC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C22H28N2O3/c1-4-15-13-24-10-8-16(15)11-21(24)22(27-14(2)25)18-7-9-23-20-6-5-17(26-3)12-19(18)20/h5-7,9,12,15-16,21-22H,4,8,10-11,13H2,1-3H3/t15-,16+,21+,22-/m0/s1
InChIKeyZVEDOOXEZTUEBN-LDHQQMMRSA-N
MW368.48 g/mol
LogP3.97
Rot. Bonds5

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

[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate (PubChem CID 990629) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate.

Molecular Properties

Compound Name[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
PubChem CID990629
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
SMILESCC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C22H28N2O3/c1-4-15-13-24-10-8-16(15)11-21(24)22(27-14(2)25)18-7-9-23-20-6-5-17(26-3)12-19(18)20/h5-7,9,12,15-16,21-22H,4,8,10-11,13H2,1-3H3/t15-,16+,21+,22-/m0/s1
InChIKeyZVEDOOXEZTUEBN-LDHQQMMRSA-N
XLogP3.97
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate with MolForge

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Related Compounds

4-[(R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroperoxymethyl]-6-methoxyquinoline
CID 90476786
[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 88731876
4-[(S)-ethoxy-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-6-methoxyquinoline
CID 66595869
[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-phenylcarbamate
CID 58077532
4-[(S)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[(2-methylpropan-2-yl)oxy]methyl]-6-methoxyquinoline;4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-[(2-methylpropan-2-yl)oxy]methyl]-6-methoxyquinoline
CID 162023827
[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate
CID 18635142
(S)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 6604612
(S)-[(4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 155372243
(R)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 23305116
(R)-[(4S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 155372245
(S)-[(2R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 66589237
[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-[(1R)-1-phenylethyl]carbamate
CID 102377969

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
The IUPAC name of [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate (CID 990629) is [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate.
What is the SMILES notation for [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
The canonical SMILES for [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate is CC[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
The InChIKey is ZVEDOOXEZTUEBN-LDHQQMMRSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-15-13-24-10-8-16(15)11-21(24)22(27-14(2)25)18-7-9-23-20-6-5-17(26-3)12-19(18)20/h5-7,9,12,15-16,21-22H,4,8,10-11,13H2,1-3H3/t15-,16+,21+,22-/m0/s1.
What are the key properties of [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate has a molecular weight of 368.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate is sourced from PubChem (CID 990629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).