4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline

C21H27N2O2+ — CID 134939610

IUPAC4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
SMILESC=CC1C[NH+]2CCC1CC2[C@@H](OC)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C21H26N2O2/c1-4-14-13-23-10-8-15(14)11-20(23)21(25-3)17-7-9-22-19-6-5-16(24-2)12-18(17)19/h4-7,9,12,14-15,20-21H,1,8,10-11,13H2,2-3H3/p+1/t14?,15?,20?,21-/m0/s1
InChIKeyQSOFUNXFUMLXCR-HMRZPLOASA-O
MW339.46 g/mol
LogP2.41
Rot. Bonds5

About 4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline

4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline (PubChem CID 134939610) has the molecular formula C21H27N2O2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline.

Molecular Properties

Compound Name4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
PubChem CID134939610
Molecular FormulaC21H27N2O2+
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
SMILESC=CC1C[NH+]2CCC1CC2[C@@H](OC)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C21H26N2O2/c1-4-14-13-23-10-8-15(14)11-20(23)21(25-3)17-7-9-22-19-6-5-16(24-2)12-18(17)19/h4-7,9,12,14-15,20-21H,1,8,10-11,13H2,2-3H3/p+1/t14?,15?,20?,21-/m0/s1
InChIKeyQSOFUNXFUMLXCR-HMRZPLOASA-O
XLogP2.41
TPSA35.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline with MolForge

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Related Compounds

4-[(R)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
CID 134939609
[(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178979
[(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
(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
[(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium
CID 134939729
[(R)-[(2R,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] cyclopropanecarboxylate
CID 7002514
(S)-[(2R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 164680552
(R)-[(2S,4R,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 1248596
[(R)-[(2S,4S,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] pentanoate
CID 11891364
(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydroiodide
CID 69334291
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]-trimethylsilane
CID 585807

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline?
The IUPAC name of 4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline (CID 134939610) is 4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline.
What is the SMILES notation for 4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline?
The canonical SMILES for 4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline is C=CC1C[NH+]2CCC1CC2[C@@H](OC)c1ccnc2ccc(OC)cc12.
What is the InChIKey of 4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline?
The InChIKey is QSOFUNXFUMLXCR-HMRZPLOASA-O. The full InChI is InChI=1S/C21H26N2O2/c1-4-14-13-23-10-8-15(14)11-20(23)21(25-3)17-7-9-22-19-6-5-16(24-2)12-18(17)19/h4-7,9,12,14-15,20-21H,1,8,10-11,13H2,2-3H3/p+1/t14?,15?,20?,21-/m0/s1.
What are the key properties of 4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline?
4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline has a molecular weight of 339.46 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline is sourced from PubChem (CID 134939610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).