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1-(diphenylmethyl)-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazole
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ChemBase ID:
200168
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Molecular Formular:
C26H25N5O3
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Molecular Mass:
455.5084
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Monoisotopic Mass:
455.19573969
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SMILES and InChIs
SMILES:
c1(n(nnn1)C(c1ccccc1)c1ccccc1)C1c2c(c3c(cc2CCN1C)OCO3)OC
Canonical SMILES:
COc1c2c(CCN(C2c2nnnn2C(c2ccccc2)c2ccccc2)C)cc2c1OCO2
InChI:
InChI=1S/C26H25N5O3/c1-30-14-13-19-15-20-24(34-16-33-20)25(32-2)21(19)23(30)26-27-28-29-31(26)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15,22-23H,13-14,16H2,1-2H3
InChIKey:
ZUZDQSZIJREPKL-UHFFFAOYSA-N
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Cite this record
CBID:200168 http://www.chembase.cn/molecule-200168.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(diphenylmethyl)-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazole
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IUPAC Traditional name
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1-(diphenylmethyl)-5-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,2,3,4-tetrazole
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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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7
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H Donor
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0
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LogD (pH = 5.5)
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4.171766
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LogD (pH = 7.4)
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4.315687
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Log P
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4.317868
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Molar Refractivity
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140.1973 cm3
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Polarizability
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48.98962 Å3
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Polar Surface Area
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74.53 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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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent