Metabolite Aripiprazole unnamed metabolite 9

Name
Aripiprazole unnamed metabolite 9
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 771.71
Monoisotopic: 770.2267536
Chemical Formula
C33H44Cl2N6O9S
InChI Key
DRQLVDYYFVGXNO-UVXQUXCMSA-N
InChI
InChI=1S/C33H44Cl2N6O9S/c34-20-4-3-5-24(29(20)35)41-13-11-40(12-14-41)10-1-2-15-50-25-16-22-19(6-8-26(42)38-22)31(30(25)46)51-18-23(32(47)37-17-28(44)45)39-27(43)9-7-21(36)33(48)49/h3-5,16,21-23,30,46H,1-2,6-15,17-18,36H2,(H,37,47)(H,38,42)(H,39,43)(H,44,45)(H,48,49)/t21-,22?,23-,30?/m0/s1
IUPAC Name
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-[(7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-6-hydroxy-2-oxo-1,2,3,4,6,8a-hexahydroquinolin-5-yl)sulfanyl]ethyl]carbamoyl}butanoic acid
SMILES
N[C@@H](CCC(=O)N[C@@H](CSC1=C2CCC(=O)NC2C=C(OCCCCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)C1O)C(=O)NCC(O)=O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fmi-0333306900-420db98118a20ba84a35
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0g4i-5210300900-79c24ffa8c4b508c9c73
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03mr-1950468600-30f28994bf0648df5334
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mp-2910204500-9e71720c07e8e9630e7c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9110012100-27cb23edb3784de2a590
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0g5c-5900001100-5e4d1df51f2989215b3d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-251.32661
predicted
DeepCCS 1.0 (2019)
[M+H]+253.28682
predicted
DeepCCS 1.0 (2019)
[M+Na]+259.19934
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0909 mg/mLALOGPS
logP-0.58ALOGPS
logP-5.6Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)1.8Chemaxon
pKa (Strongest Basic)9.32Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count12Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area223.86 Å2Chemaxon
Rotatable Bond Count18Chemaxon
Refractivity194.04 m3·mol-1Chemaxon
Polarizability80 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon