[(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate

C22H27N2O3+ — CID 7178979

IUPAC[(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
SMILESC=C[C@@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C22H26N2O3/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/h4-7,9,12,15-16,21-22H,1,8,10-11,13H2,2-3H3/p+1/t15-,16+,21+,22+/m1/s1
InChIKeyLBXIBQQYUBUMMK-AERDPVEMSA-O
MW367.47 g/mol
LogP2.33
Rot. Bonds5

About [(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate

[(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate (PubChem CID 7178979) has the molecular formula C22H27N2O3+ and a molecular weight of 367.47 g/mol. Its IUPAC name is [(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate.

Molecular Properties

Compound Name[(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
PubChem CID7178979
Molecular FormulaC22H27N2O3+
Molecular Weight367.47 g/mol
Exact Mass367.20
IUPAC Name[(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
SMILESC=C[C@@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C22H26N2O3/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/h4-7,9,12,15-16,21-22H,1,8,10-11,13H2,2-3H3/p+1/t15-,16+,21+,22+/m1/s1
InChIKeyLBXIBQQYUBUMMK-AERDPVEMSA-O
XLogP2.33
TPSA52.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(R)-[(2R,4R,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 18390025
[(R)-[(2S,4R,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] benzoate
CID 18390430
4-[(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
CID 134939609
4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
CID 134939610
[(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-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate
CID 7002514
(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;(2S)-2-(5-methoxy-3H-inden-1-yl)butanoate
CID 11364954
[(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate
CID 11891364
[(S)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 11871686
[(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 11871688
[(S)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] propanoate
CID 6547970

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
The IUPAC name of [(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate (CID 7178979) is [(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate.
What is the SMILES notation for [(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
The canonical SMILES for [(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate is C=C[C@@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H](OC(C)=O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of [(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
The InChIKey is LBXIBQQYUBUMMK-AERDPVEMSA-O. The full InChI is InChI=1S/C22H26N2O3/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/h4-7,9,12,15-16,21-22H,1,8,10-11,13H2,2-3H3/p+1/t15-,16+,21+,22+/m1/s1.
What are the key properties of [(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate?
[(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate has a molecular weight of 367.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate is sourced from PubChem (CID 7178979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).