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2-{2-[4-methyl(2H8)piperazin-1-yl]acetyl}-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
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ChemBase ID:
176786
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Molecular Formular:
C19H21N5O2
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Molecular Mass:
351.40234
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Monoisotopic Mass:
351.16952494
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SMILES and InChIs
SMILES:
c1(=O)[nH]c2c(n(c3c1cccc3)C(=O)CN1CCN(CC1)C)nccc2
Canonical SMILES:
CN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2
InChI:
InChI=1S/C19H21N5O2/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24/h2-8H,9-13H2,1H3,(H,21,26)
InChIKey:
RMHMFHUVIITRHF-UHFFFAOYSA-N
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Cite this record
CBID:176786 http://www.chembase.cn/molecule-176786.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{2-[4-methyl(2H8)piperazin-1-yl]acetyl}-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
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IUPAC Traditional name
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2-{2-[4-methyl(2H8)piperazin-1-yl]acetyl}-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
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Synonyms
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5,11-Dihydro-11-[2-(4-methyl-1-piperazinyl-d8)acetyl]-6H-pyrido[2,3-b][1,4]benzodiazepin-6-one
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Duogastral-d8
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Durapirenz-d8
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Gasteril-d8
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Gastrozepin-d8
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Leblon-d8
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Maghen-d8
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Renzepin-d8
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Tabe-d8
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Pirenzepine-d8
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.574185
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-1.1168518
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LogD (pH = 7.4)
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0.55378336
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Log P
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0.85245126
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Molar Refractivity
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100.9257 cm3
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Polarizability
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37.71037 Å3
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Polar Surface Area
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68.78 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Eberlein, W., et al.: Arzneimittel-Forsch., 27, 356 (1977)
- • Hellerr, G., et al.: Verh. Deut. Ges. Inn. Med., 84, 991 (1977)
- • Carmine, A.A., et al.: Drugs, 30,85 (1977)
- • El-Obeid, H.A., et al.: Anal. Profiles Drug Subs., 16, 445 (1977)
- • Homon, C.A., et al.
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PATENTS
PATENTS
PubChem Patent
Google Patent