Metabolite Quinapril Metabolite PD109488

Name
Quinapril Metabolite PD109488
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 420.509
Monoisotopic: 420.20490739
Chemical Formula
C25H28N2O4
InChI Key
NDDYKENLGBOEPD-LPBNZCGVSA-N
InChI
InChI=1S/C25H28N2O4/c1-3-31-25(30)21(14-13-18-9-5-4-6-10-18)27-17(2)23(28)26-16-20-12-8-7-11-19(20)15-22(26)24(27)29/h4-12,17,21-22H,3,13-16H2,1-2H3/t17?,21-,22?/m0/s1
IUPAC Name
ethyl (2S)-2-{3-methyl-1,4-dioxo-1H,2H,3H,4H,6H,11H,11aH-pyrazino[1,2-b]isoquinolin-2-yl}-4-phenylbutanoate
SMILES
CCOC(=O)[C@H](CCC1=CC=CC=C1)N1C(C)C(=O)N2CC3=CC=CC=C3CC2C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0039100000-fa76da855f9795544dee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00wi-0926200000-5f21494c9b98eaf8a325
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0046900000-d5b28d781b26322c3207
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-1169400000-f2772d2b2eafcd98a841
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-1921000000-b7be8dff8e6cca37ee9e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-016u-1491000000-c662512665549798c034
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.95984
predicted
DeepCCS 1.0 (2019)
[M+H]+198.31786
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.411
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0363 mg/mLALOGPS
logP2.9ALOGPS
logP3.43Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)18.7Chemaxon
pKa (Strongest Basic)-4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area66.92 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity116.88 m3·mol-1Chemaxon
Polarizability46.03 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon