Metabolite M4 (piperaquine)

Name
M4 (piperaquine)
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 551.52
Monoisotopic: 550.2014651
Chemical Formula
C29H32Cl2N6O
InChI Key
QXBZALHKZFQXEJ-UHFFFAOYSA-N
InChI
InChI=1S/C29H32Cl2N6O/c30-21-2-4-23-25(18-21)32-8-6-27(23)36-15-12-34(13-16-36)10-1-11-35-14-17-37(29(38)20-35)28-7-9-33-26-19-22(31)3-5-24(26)28/h2-9,18-19,29,38H,1,10-17,20H2
IUPAC Name
1-(7-chloroquinolin-4-yl)-4-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl}piperazin-2-ol
SMILES
OC1CN(CCCN2CCN(CC2)C2=CC=NC3=C2C=CC(Cl)=C3)CCN1C1=CC=NC2=C1C=CC(Cl)=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000090000-5c03b797ebfba8cd7e66
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000040000-595d94cc8420ab4cca1b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0101090000-4cbc3036bbc65a847737
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001j-9000080000-300fda5c5e07b128a5ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-0984060000-13b22ae1d380027b6c70
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000t-3159060000-3358498f8dbca7f62663
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-219.11078
predicted
DeepCCS 1.0 (2019)
[M+H]+221.50635
predicted
DeepCCS 1.0 (2019)
[M+Na]+227.80717
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0409 mg/mLALOGPS
logP4.69ALOGPS
logP4.9Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.1Chemaxon
pKa (Strongest Basic)8.32Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area58.97 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity154.45 m3·mol-1Chemaxon
Polarizability60.48 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon