Metabolite 4-Hydroxyaripiprazole

Name

4-Hydroxyaripiprazole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

YS6K7Q8UP4

CAS number

Not Available

Weight

Average: 464.39
Monoisotopic: 463.1429471

Chemical Formula

C₂₃H₂₇Cl₂N₃O₃

InChI Key

YZIVLADPQQPFLO-UHFFFAOYSA-N

InChI

InChI=1S/C23H27Cl2N3O3/c24-22-19(6-7-20(29)23(22)25)28-12-10-27(11-13-28)9-1-2-14-31-17-5-3-16-4-8-21(30)26-18(16)15-17/h3,5-7,15,29H,1-2,4,8-14H2,(H,26,30)

IUPAC Name

7-{4-[4-(2,3-dichloro-4-hydroxyphenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one

SMILES

OC1=C(Cl)C(Cl)=C(C=C1)N1CCN(CCCCOC2=CC3=C(CCC(=O)N3)C=C2)CC1

Reactions

Aripiprazole

4-Hydroxyaripiprazole
- 4-Hydroxyaripiprazole
  
  Aripiprazole unnamed metabolite 1
  - Aripiprazole unnamed metabolite 1
    
    Aripiprazole unnamed metabolite 2
  - Aripiprazole unnamed metabolite 1
    
    Aripiprazole unnamed metabolite 3
    - Aripiprazole unnamed metabolite 3
      
      Aripiprazole unnamed metabolite 4

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-0b70187499f155a692bf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0000900000-7062e5103c0ae8047122
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0002900000-8db2893a55d2532c1137
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0110900000-25a3efc48afaf75751b9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fb9-0961000000-ede11b65ff0620d5ef71
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dl-2930400000-e21adb93e87ace70e56b

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	205.31117	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.66917	predicted	DeepCCS 1.0 (2019)
[M+Na]+	214.40038	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8022973

Predicted Properties

Property	Value	Source
Water Solubility	0.0363 mg/mL	ALOGPS
logP	4.99	ALOGPS
logP	4.28	Chemaxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.25	Chemaxon
pKa (Strongest Basic)	7.34	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	65.04 Å²	Chemaxon
Rotatable Bond Count	7	Chemaxon
Refractivity	126.32 m³·mol^-1	Chemaxon
Polarizability	49.73 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite 4-Hydroxyaripiprazole

Structure for 4-Hydroxyaripiprazole

Collision Cross Sections (CCS)