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991-42-4 molecular structure
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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

ChemBase ID: 128654
Molecular Formular: C33H25N3O3
Molecular Mass: 511.5699
Monoisotopic Mass: 511.18959168
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

Cite this record

CBID:128654 http://www.chembase.cn/molecule-128654.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Systematic name
(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
IUPAC Traditional name
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
Synonyms
Norbormide
CAS Number
991-42-4
EC Number
213-589-6
PubChem SID
162222961
PubChem CID
13814
24744067
Chemspider ID
10468605
KEGG ID
C19139
Wikipedia Title
Norbormide

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.399037  H Acceptors
H Donor LogD (pH = 5.5) 3.3670797 
LogD (pH = 7.4) 3.3894289  Log P 3.3901536 
Molar Refractivity 156.273 cm3 Polarizability 56.86663 Å3
Polar Surface Area 92.18 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Main Hazard
Toxic expand Show data source

DETAILS

DETAILS

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