Metabolite (R)-chloroquine, N-desethyl

Name
(R)-chloroquine, N-desethyl
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 291.82
Monoisotopic: 291.1502254
Chemical Formula
C16H22ClN3
InChI Key
MCYUUUTUAAGOOT-GFCCVEGCSA-N
InChI
InChI=1S/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)/t12-/m1/s1
IUPAC Name
7-chloro-N-[(2R)-5-(ethylamino)pentan-2-yl]quinolin-4-amine
SMILES
[H]N(C1=C2C([H])=C([H])C(Cl)=C([H])C2=NC([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])NC([H])([H])C([H])([H])[H]
Reactions
ChemSpider
57643474
ZINC
ZINC000002042694
Predicted Properties
PropertyValueSource
Water Solubility0.0119 mg/mLALOGPS
logP3.96ALOGPS
logP3.19Chemaxon
logS-4.4ALOGPS
pKa (Strongest Basic)10.62Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area36.95 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity86.38 m3·mol-1Chemaxon
Polarizability32.28 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon