Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43030
Common Name:	Imiquimod
Systematic Name:	1-(2-methylpropyl)-1H-imidazo[4,5-c]quinolin-4-amine
RefMet Name:	Imiquimod
Synonyms:	[PubChem Synonyms]
Exact Mass:	240.1375 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C14H16N4
InChIKey:	DOUYETYNHWVLEO-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Quinolines and derivatives [C0001253]
ClassyFire subclass:	Imidazoquinolines [C0004331]
ClassyFire direct parent:	Imidazoquinolines [C0004331]
SMILES:	CC(C)Cn1cnc2c1c1ccccc1nc2N
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	18
Rings:	3
Aromatic Rings:	3
Rotatable Bonds:	2
van der Waals Molecular volume:	209.14 Å3 molecule-1
Toplogical Polar Sufrace Area:	56.73 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	3
logP:	2.82
Molar Refractivity:	74.28
Fraction sp3 Carbons:	0.29
sp3 Carbons:	4

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y