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8-[hydroxy(phenyl)pyridin-2-ylmethyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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ChemBase ID:
128654
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Molecular Formular:
C33H25N3O3
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Molecular Mass:
511.5699
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Monoisotopic Mass:
511.18959168
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SMILES and InChIs
SMILES:
OC(C1=CC2C3C(C1/C/2=C(/c1ccccc1)\c1ccccn1)C(=O)NC3=O)(c1ccccc1)c1ncccc1
Canonical SMILES:
O=C1NC(=O)C2C1C1/C(=C(\c3ccccn3)/c3ccccc3)/C2C=C1C(c1ccccn1)(c1ccccc1)O
InChI:
InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)
InChIKey:
DNTHHIVFNQZZRD-UHFFFAOYSA-N
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Cite this record
CBID:128654 http://www.chembase.cn/molecule-128654.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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8-[hydroxy(phenyl)pyridin-2-ylmethyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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IUPAC Systematic name
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(10E)-8-[hydroxy(phenyl)pyridin-2-ylmethyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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IUPAC Traditional name
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8-[hydroxy(phenyl)pyridin-2-ylmethyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
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Synonyms
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CAS Number
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EC Number
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PubChem SID
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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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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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10.399037
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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3.3670797
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LogD (pH = 7.4)
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3.3894289
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Log P
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3.3901536
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Molar Refractivity
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156.273 cm3
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Polarizability
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56.86663 Å3
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Polar Surface Area
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92.18 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Main Hazard
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Toxic
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Show
data source
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DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent