Metabolite Finerenone M4 Metabolite

Name
Finerenone M4 Metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
F7FF82TDC8
CAS number
Not Available
Weight
Average: 412.446
Monoisotopic: 412.174669889
Chemical Formula
C21H24N4O5
InChI Key
ALIFBCOWGITPQC-ATIQYGATSA-N
InChI
InChI=1S/C21H24N4O5/c1-5-30-18-15-16(13-7-6-12(9-22)8-14(13)29-4)21(28,19(23)26)20(3,27)25-17(15)11(2)10-24-18/h6-8,10,16,25,27-28H,5H2,1-4H3,(H2,23,26)/t16-,20?,21?/m0/s1
IUPAC Name
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,3-dihydroxy-2,8-dimethyl-1,2,3,4-tetrahydro-1,6-naphthyridine-3-carboxamide
SMILES
CCOC1=NC=C(C)C2=C1[C@H](C1=CC=C(C=C1OC)C#N)C(O)(C(N)=O)C(C)(O)N2
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0000900000-a35eaf44913b8728791c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-02tl-0009200000-6ee07513c74bae22cca8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0w4i-0009200000-dc52a36c2b4846b4be61
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gbl-0009100000-0c8151647208ee688445
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0149000000-0f2ebfc6d3bc08aaa715
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uy0-2129000000-91270863930aad4b016c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-193.09088
predicted
DeepCCS 1.0 (2019)
[M+H]+195.48645
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.62675
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.183 mg/mLALOGPS
logP1ALOGPS
logP0.93Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)10.97Chemaxon
pKa (Strongest Basic)6.59Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area150.72 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity110.68 m3·mol-1Chemaxon
Polarizability41.77 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon