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2-(4-chlorophenyl)-6-cyclopentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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ChemBase ID:
200185
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Molecular Formular:
C25H24ClN3O2
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Molecular Mass:
433.92996
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Monoisotopic Mass:
433.1557047
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SMILES and InChIs
SMILES:
N12C(C(=O)N(CC1=O)C1CCCC1)Cc1c(C2c2ccc(cc2)Cl)[nH]c2c1cccc2
Canonical SMILES:
Clc1ccc(cc1)C1N2C(=O)CN(C(=O)C2Cc2c1[nH]c1c2cccc1)C1CCCC1
InChI:
InChI=1S/C25H24ClN3O2/c26-16-11-9-15(10-12-16)24-23-19(18-7-3-4-8-20(18)27-23)13-21-25(31)28(14-22(30)29(21)24)17-5-1-2-6-17/h3-4,7-12,17,21,24,27H,1-2,5-6,13-14H2
InChIKey:
JIGWRQCINBYVKD-UHFFFAOYSA-N
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Cite this record
CBID:200185 http://www.chembase.cn/molecule-200185.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(4-chlorophenyl)-6-cyclopentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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IUPAC Traditional name
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2-(4-chlorophenyl)-6-cyclopentyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.169936
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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3.9748535
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LogD (pH = 7.4)
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3.9748535
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Log P
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3.9748535
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Molar Refractivity
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119.5327 cm3
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Polarizability
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47.461403 Å3
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Polar Surface Area
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56.41 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
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