Metabolite Ranolazine M1

Name
Ranolazine M1
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 624.68
Monoisotopic: 624.22270523
Chemical Formula
C28H38N3O11S
InChI Key
KZXOKESKCNQGLA-UHFFFAOYSA-N
InChI
InChI=1S/C28H38N3O11S/c1-17-6-5-7-18(2)23(17)29-22(33)15-31-12-10-30(11-13-31)14-19(32)16-39-20-8-3-4-9-21(20)40-28-25(35)26(42-43(37)38)24(34)27(36)41-28/h3-9,19,24-28,32,34-36H,10-16H2,1-2H3,(H,29,33)
IUPAC Name
N-(2,6-dimethylphenyl)-2-(4-{3-[2-({4-[(dioxo-lambda6-sulfanylidene)oxo]-3,5,6-trihydroxyoxan-2-yl}oxy)phenoxy]-2-hydroxypropyl}piperazin-1-yl)acetamide
SMILES
CC1=CC=CC(C)=C1NC(=O)CN1CCN(CC(O)COC2=CC=CC=C2OC2OC(O)C(O)C([O]=S(=O)=O)C2O)CC1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-218.44057
predicted
DeepCCS 1.0 (2019)
[M+H]+220.83614
predicted
DeepCCS 1.0 (2019)
[M+Na]+226.74867
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.87 mg/mLALOGPS
logP0.04ALOGPS
logS-2.3ALOGPS
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area212.47 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity153.62 m3·mol-1Chemaxon
Polarizability62.31 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon