Metabolite Finerenone M5 Metabolite

Name
Finerenone M5 Metabolite
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
CW6UE4TAF8
CAS number
Not Available
Weight
Average: 428.445
Monoisotopic: 428.169584509
Chemical Formula
C21H24N4O6
InChI Key
LQIVKRWKLBOTKN-ATIQYGATSA-N
InChI
InChI=1S/C21H24N4O6/c1-4-31-18-15-16(13-6-5-11(8-22)7-14(13)30-3)21(29,19(23)27)20(2,28)25-17(15)12(10-26)9-24-18/h5-7,9,16,25-26,28-29H,4,10H2,1-3H3,(H2,23,27)/t16-,20?,21?/m0/s1
IUPAC Name
(4S)-4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,3-dihydroxy-8-(hydroxymethyl)-2-methyl-1,2,3,4-tetrahydro-1,6-naphthyridine-3-carboxamide
SMILES
CCOC1=NC=C(CO)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/MSsplash10-004i-0000900000-4a19b157fd7ab71186f0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009100000-4a626b13cd095935e70b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02vl-0009400000-7618322ce4ab2edcac27
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-caac9f86856060b024c9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0lyt-0149100000-9abc71ffa5a745333b33
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uyi-1129000000-09e160645946304ae136
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-201.27249
predicted
DeepCCS 1.0 (2019)
[M+H]+203.64424
predicted
DeepCCS 1.0 (2019)
[M+Na]+210.16881
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.382 mg/mLALOGPS
logP0.27ALOGPS
logP-0.36Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)10.97Chemaxon
pKa (Strongest Basic)5.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area170.95 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity112.46 m3·mol-1Chemaxon
Polarizability42.71 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon