Metabolite N-hydroxymethyl-aripiprazole

Name

N-hydroxymethyl-aripiprazole

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

W9C3Q6D4HE

CAS number

Not Available

Weight

Average: 478.41
Monoisotopic: 477.1585972

Chemical Formula

C₂₄H₂₉Cl₂N₃O₃

InChI Key

RDYWTOWUSVAZGN-UHFFFAOYSA-N

InChI

InChI=1S/C24H29Cl2N3O3/c25-20-4-3-5-21(24(20)26)28-13-11-27(12-14-28)10-1-2-15-32-19-8-6-18-7-9-23(31)29(17-30)22(18)16-19/h3-6,8,16,30H,1-2,7,9-15,17H2

IUPAC Name

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

SMILES

OCN1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=C(Cl)C(Cl)=CC=C3)C=C12

Reactions

Aripiprazole lauroxil

Lauric acid and N-hydroxymethyl-aripiprazole
- N-hydroxymethyl-aripiprazole
  
  Aripiprazole and Formaldehyde
  - Aripiprazole
    
    dehydro-aripiprazole

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fr-0000900000-6597817a78ab4089c6ee
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0000900000-76686cdb538ecaa225e7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03fs-0000900000-da969fcb87f3fe35a258
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004j-1000900000-e0ae608f512377f274cc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fbi-0940200000-ecc2ffd2075e8a654152
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ufr-2590400000-3b841487a5d4efb94225

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	201.89735	predicted	DeepCCS 1.0 (2019)
[M+H]+	204.2798	predicted	DeepCCS 1.0 (2019)
[M+Na]+	211.62077	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 52085411

Predicted Properties

Property	Value	Source
Water Solubility	0.0238 mg/mL	ALOGPS
logP	4.29	ALOGPS
logP	4.19	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.86	Chemaxon
pKa (Strongest Basic)	7.46	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	1	Chemaxon
Polar Surface Area	56.25 Å²	Chemaxon
Rotatable Bond Count	8	Chemaxon
Refractivity	128.55 m³·mol^-1	Chemaxon
Polarizability	51.88 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 N-hydroxymethyl-aripiprazole

Structure for N-hydroxymethyl-aripiprazole

Collision Cross Sections (CCS)