Metabolite Quinapril Metabolite PD113413

Name
Quinapril Metabolite PD113413
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 392.455
Monoisotopic: 392.173607261
Chemical Formula
C23H24N2O4
InChI Key
VXPDBIKOLFNDKU-YHDJDMAPSA-N
InChI
InChI=1S/C23H24N2O4/c1-15-21(26)24-14-18-10-6-5-9-17(18)13-20(24)22(27)25(15)19(23(28)29)12-11-16-7-3-2-4-8-16/h2-10,15,19-20H,11-14H2,1H3,(H,28,29)/t15?,19-,20?/m0/s1
IUPAC Name
(2S)-2-{3-methyl-1,4-dioxo-1H,2H,3H,4H,6H,11H,11aH-pyrazino[1,2-b]isoquinolin-2-yl}-4-phenylbutanoic acid
SMILES
CC1N([C@@H](CCC2=CC=CC=C2)C(O)=O)C(=O)C2CC3=CC=CC=C3CN2C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-62ee4f34f214d96b42f4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-015c-0945000000-c39e5cf676a0c2c2d702
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0029000000-0eed6ffb6c3244f3cf44
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01r6-0489000000-7de98a847b0519e13b9d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-1911000000-89cc3858ed9bc23c0348
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01uc-2971000000-e1dfd285a80ebeb8c6e0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.75645
predicted
DeepCCS 1.0 (2019)
[M+H]+184.11447
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.63269
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0642 mg/mLALOGPS
logP2.31ALOGPS
logP2.93Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.91Chemaxon
pKa (Strongest Basic)-4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area77.92 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity107.36 m3·mol-1Chemaxon
Polarizability41.71 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon