Metabolite NBI-136110

Name
NBI-136110
Description
Not Available
Structure
Synonyms
Not Available
UNII
AY9I4R7D1F
CAS number
Not Available
Weight
Average: 434.577
Monoisotopic: 434.278072332
Chemical Formula
C24H38N2O5
InChI Key
RPHPRWCGGJGIHI-WGQQHEPDSA-N
InChI
InChI=1S/C24H38N2O5/c1-14(2)9-16-13-26-8-7-15-10-20(29-5)21(30-6)11-17(15)18(26)12-19(16)31-23(27)22(25)24(3,4)28/h10-11,14,16,18-19,22,28H,7-9,12-13,25H2,1-6H3/t16-,18-,19-,22-/m1/s1
IUPAC Name
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl (2S)-2-amino-3-hydroxy-3-methylbutanoate
SMILES
COC1=C(OC)C=C2[C@H]3C[C@@H](OC(=O)[C@@H](N)C(C)(C)O)[C@H](CC(C)C)CN3CCC2=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0000900000-2d733482b93bd92dc94b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-1009400000-f4ad7922d949dd9ea6cb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01q9-0802900000-a9b25e38a59ffe5534c0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udl-2269100000-abc5399badae66d79c60
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03yi-5917200000-5832b82ba00b22f64a39
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0079-2079200000-2f45b06f49562f16faa8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-202.94159
predicted
DeepCCS 1.0 (2019)
[M+H]+205.33716
predicted
DeepCCS 1.0 (2019)
[M+Na]+211.24968
predicted
DeepCCS 1.0 (2019)
ChemSpider
81367900
ChEMBL
CHEMBL2364639
Predicted Properties
PropertyValueSource
Water Solubility0.104 mg/mLALOGPS
logP2.78ALOGPS
logP2.41Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)14.46Chemaxon
pKa (Strongest Basic)8.37Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area94.25 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity120 m3·mol-1Chemaxon
Polarizability49.91 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon