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16,17-dimethoxy-21,21-dimethyl-1,3,10-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,12,14,16,18-nonaene
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ChemBase ID:
179889
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Molecular Formular:
C22H21N3O2
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Molecular Mass:
359.42104
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Monoisotopic Mass:
359.16337693
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SMILES and InChIs
SMILES:
n12c(cc3c1nc1c(n3)cccc1)c1c(CC2(C)C)cc(c(c1)OC)OC
Canonical SMILES:
COc1cc2c(cc1OC)CC(n1c2cc2c1nc1c(n2)cccc1)(C)C
InChI:
InChI=1S/C22H21N3O2/c1-22(2)12-13-9-19(26-3)20(27-4)10-14(13)18-11-17-21(25(18)22)24-16-8-6-5-7-15(16)23-17/h5-11H,12H2,1-4H3
InChIKey:
HIXSPVQXXDULHS-UHFFFAOYSA-N
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Cite this record
CBID:179889 http://www.chembase.cn/molecule-179889.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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16,17-dimethoxy-21,21-dimethyl-1,3,10-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,12,14,16,18-nonaene
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IUPAC Traditional name
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16,17-dimethoxy-21,21-dimethyl-1,3,10-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4,6,8,10,12,14,16,18-nonaene
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Synonyms
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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
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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4.3634515
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LogD (pH = 7.4)
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4.363749
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Log P
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4.363753
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Molar Refractivity
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103.3209 cm3
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Polarizability
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43.136723 Å3
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Polar Surface Area
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49.17 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
Pharmacology Properties
Product Information
Bioassay(PubChem)
Mechanism of Action
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Interleukin-5 (IL-5) receptor antagonist
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Show
data source
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Application(s)
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Antineoplastic agent
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent