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162254873 molecular structure
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4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl}(2H8)piperazine-1,4-diium-1,4-bis(olate)

ChemBase ID: 160738
Molecular Formular: C23H27Cl2N3O4
Molecular Mass: 480.38418
Monoisotopic Mass: 479.13786172
SMILES and InChIs

SMILES:
c1ccc(c(c1[N+]1(CC[N+](CC1)(CCCCOc1ccc2c(c1)NC(=O)CC2)[O-])[O-])Cl)Cl
Canonical SMILES:
O=C1CCc2c(N1)cc(cc2)OCCCC[N+]1([O-])CC[N+](CC1)([O-])c1cccc(c1Cl)Cl
InChI:
InChI=1S/C23H27Cl2N3O4/c24-19-4-3-5-21(23(19)25)28(31)13-11-27(30,12-14-28)10-1-2-15-32-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
InChIKey:
QMMBGUILKWQHOA-UHFFFAOYSA-N

Cite this record

CBID:160738 http://www.chembase.cn/molecule-160738.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl}(2H8)piperazine-1,4-diium-1,4-bis(olate)
IUPAC Traditional name
4-(2,3-dichlorophenyl)-1-{4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl}(2H8)piperazine-1,4-diium-1,4-bis(olate)
Synonyms
7-[4-[4-(2,3-Dichlorophenyl)-1,4-dioxido-1-piperazinyl-d8]butoxy]-3,4-dihydro-2(1H)-quinolinone
Aripiprazole-d8 N,N-Dioxide
PubChem SID
162254873
PubChem CID
71313453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A771012 external link Add to cart
PubChem 71313453 external link
Data Source Data ID Price
TRC
A771012 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.512101  H Acceptors
H Donor LogD (pH = 5.5) -0.537629 
LogD (pH = 7.4) -0.5376007  Log P -0.5376 
Molar Refractivity 137.3202 cm3 Polarizability 47.75942 Å3
Polar Surface Area 92.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A771012 external link
A labelled metabolite of anti-psychotic drug, Aripiprazole (A771000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Oshiro, Y., et al.: J. Med. Chem., 41, 658 (1998)
  • • Rowley, M., et al.: J. Med. Chem., 44, 477 (1998)
  • • McGavin, J., et al.: CNS Drugs, 16, 779 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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