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164266088 molecular structure
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(2S)-8-(4-ethylphenyl)-2-methyl-4-(4-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

ChemBase ID: 210178
Molecular Formular: C29H27N3O2
Molecular Mass: 449.54358
Monoisotopic Mass: 449.21032712
SMILES and InChIs

SMILES:
[C@@]12(N(C(=O)N(C2=O)c2ccc(cc2)C)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
Canonical SMILES:
CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccc(cc1)C
InChI:
InChI=1S/C29H27N3O2/c1-4-19-11-13-20(14-12-19)23-17-31-28(34)32(21-15-9-18(2)10-16-21)27(33)29(31,3)26-25(23)22-7-5-6-8-24(22)30-26/h5-16,23,30H,4,17H2,1-3H3/t23?,29-/m0/s1
InChIKey:
XITKOALUWQSSEZ-IZCXSWDTSA-N

Cite this record

CBID:210178 http://www.chembase.cn/molecule-210178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-8-(4-ethylphenyl)-2-methyl-4-(4-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
IUPAC Traditional name
(2S)-8-(4-ethylphenyl)-2-methyl-4-(4-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
PubChem SID
164266088
PubChem CID
16403166

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403166 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.900775  H Acceptors
H Donor LogD (pH = 5.5) 6.0531254 
LogD (pH = 7.4) 6.0531254  Log P 6.0531254 
Molar Refractivity 133.2119 cm3 Polarizability 52.109 Å3
Polar Surface Area 56.41 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Description
Isomers expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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