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331001-62-8 molecular structure
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2-[(E)-2-(4-acetylphenyl)diazen-1-yl]-2-[(1E)-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide

ChemBase ID: 171737
Molecular Formular: C21H22N4O2
Molecular Mass: 362.42498
Monoisotopic Mass: 362.17427596
SMILES and InChIs

SMILES:
C\1(=C(\N=N\c2ccc(C(=O)C)cc2)/C(=O)N)/NC(Cc2c1cccc2)(C)C
Canonical SMILES:
NC(=O)/C(=C/1\NC(C)(C)Cc2c1cccc2)/N=N/c1ccc(cc1)C(=O)C
InChI:
InChI=1S/C21H22N4O2/c1-13(26)14-8-10-16(11-9-14)24-25-19(20(22)27)18-17-7-5-4-6-15(17)12-21(2,3)23-18/h4-11,23H,12H2,1-3H3,(H2,22,27)/b19-18+,25-24+
InChIKey:
ZXSRRUROLCGTBS-KEYVSXKFSA-N

Cite this record

CBID:171737 http://www.chembase.cn/molecule-171737.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(E)-2-(4-acetylphenyl)diazen-1-yl]-2-[(1E)-3,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-ylidene]acetamide
IUPAC Traditional name
2-[(E)-2-(4-acetylphenyl)diazen-1-yl]-2-[(1E)-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene]acetamide
Synonyms
2-[2-(4-Acetylphenyl)diazenyl]-2-(3,4-dihydro-3,3-dimethyl-1(2H)-isoquinolinylidene)-acetamide
2-[(4-Acetylphenyl)azo]-2-(3,4-dihydro-3,3-dimethyl-1(2H)-isoquinolinylidene)acetamide
IQ 1
CAS Number
331001-62-8
PubChem SID
164227647
PubChem CID
5823908

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC I748570 external link Add to cart
PubChem 5823908 external link
Data Source Data ID Price
TRC
I748570 external link Add to cart Please log in.
Data Source Data ID
PubChem 5823908 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.896449  H Acceptors
H Donor LogD (pH = 5.5) 2.4225214 
LogD (pH = 7.4) 2.4225948  Log P 2.4225957 
Molar Refractivity 108.2672 cm3 Polarizability 39.576515 Å3
Polar Surface Area 96.91 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 - I748570 external link
IQ 1 disrupts Wnt signaling. IQ-1 in conjunction with Wnt3a has been shown to be sufficient to maintain murine embryonic stem cell proliferation in the absence of serum. Binds to the PR72/PR130 subunit of protein phosphatase PP2A preventing β-catenin from

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Kanai., et al.: The Pharmacogenomics J., 4, 336 (2004)
  • • Miki., et al.: Stem Cells, 23, 1549 (2004)
  • • T. Miyabayashi, et al.: Proc. Natl. Acad. Sci., 104, 5668 (2004)
  • • Luo., et al.: Ann. Neurol., 65, 520 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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