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

C20H29N3O+2 — CID 134939729

IUPAC[(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium
SMILESCC[C@H]1C[NH+]2CCC1C[C@H]2[C@@H]([NH3+])c1ccnc2ccc(OC)cc12
InChIInChI=1S/C20H27N3O/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20H,3,7,9-10,12,21H2,1-2H3/p+2/t13-,14?,19-,20-/m0/s1
InChIKeyHGVZOZLENNRYCV-GEQWREAYSA-P
MW327.47 g/mol
LogP1.23
Rot. Bonds4

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

[(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium (PubChem CID 134939729) has the molecular formula C20H29N3O+2 and a molecular weight of 327.47 g/mol. Its IUPAC name is [(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium.

Molecular Properties

Compound Name[(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium
PubChem CID134939729
Molecular FormulaC20H29N3O+2
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name[(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium
SMILESCC[C@H]1C[NH+]2CCC1C[C@H]2[C@@H]([NH3+])c1ccnc2ccc(OC)cc12
InChIInChI=1S/C20H27N3O/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20H,3,7,9-10,12,21H2,1-2H3/p+2/t13-,14?,19-,20-/m0/s1
InChIKeyHGVZOZLENNRYCV-GEQWREAYSA-P
XLogP1.23
TPSA54.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium 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
4-[(S)-(5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
CID 134939610
[(R)-[(2R,4R,5R)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 18390025
[[5-(2-butylsulfanylethyl)-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-tert-butylcarbamate
CID 134847671
(R)-[(1R,2S,4S,5R)-5-ethyl-1-fluoro-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 177422827
[(S)-[(2S,4S,5S)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178979
4-[(S)-ethoxy-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methyl]-6-methoxyquinoline
CID 66595869
[(1S,2S,4S,5R)-5-ethyl-2-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]boranuide
CID 139144867
(S)-[(4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 155372243
(S)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 6604612
(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

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium?
The IUPAC name of [(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium (CID 134939729) is [(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium.
What is the SMILES notation for [(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium?
The canonical SMILES for [(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium is CC[C@H]1C[NH+]2CCC1C[C@H]2[C@@H]([NH3+])c1ccnc2ccc(OC)cc12.
What is the InChIKey of [(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium?
The InChIKey is HGVZOZLENNRYCV-GEQWREAYSA-P. The full InChI is InChI=1S/C20H27N3O/c1-3-13-12-23-9-7-14(13)10-19(23)20(21)16-6-8-22-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20H,3,7,9-10,12,21H2,1-2H3/p+2/t13-,14?,19-,20-/m0/s1.
What are the key properties of [(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium?
[(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium has a molecular weight of 327.47 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2S,5R)-5-ethyl-1-azoniabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl]azanium is sourced from PubChem (CID 134939729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).