Metabolite M3 (piperaquine)

Name
M3 (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
ORNJXSATIRFWHH-UHFFFAOYSA-N
InChI
InChI=1S/C29H32Cl2N6O/c30-21-2-4-23-25(18-21)32-8-6-27(23)35-14-12-34(13-15-35)10-1-11-36-16-17-37(20-29(36)38)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
4-(7-chloroquinolin-4-yl)-1-{3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl}piperazin-2-ol
SMILES
OC1CN(CCN1CCCN1CCN(CC1)C1=CC=NC2=C1C=CC(Cl)=C2)C1=CC=NC2=C1C=CC(Cl)=C2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000090000-c77753ad20aba8fb248f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-8c5ba274ad3950ce32c1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0000090000-3b8b05c166900ab0d1c8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000020000-8468a3e4310653d74ad4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0l0x-0697080000-6039640662209bf72b98
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9083020000-cd9bcd8f2c81b36f6089
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-210.45842
predicted
DeepCCS 1.0 (2019)
[M+H]+212.85399
predicted
DeepCCS 1.0 (2019)
[M+Na]+219.59119
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0408 mg/mLALOGPS
logP4.71ALOGPS
logP4.9Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.21Chemaxon
pKa (Strongest Basic)8.11Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area58.97 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity154.45 m3·mol-1Chemaxon
Polarizability60.24 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon