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164266073 molecular structure
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(2S)-8-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

ChemBase ID: 210163
Molecular Formular: C29H27N3O3
Molecular Mass: 465.54298
Monoisotopic Mass: 465.20524174
SMILES and InChIs

SMILES:
[C@@]12(N(C(=O)N(C2=O)c2c(OC)cccc2)CC(c2c1[nH]c1c2cccc1)c1ccc(cc1)CC)C
Canonical SMILES:
CCc1ccc(cc1)C1CN2C(=O)N(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)c1ccccc1OC
InChI:
InChI=1S/C29H27N3O3/c1-4-18-13-15-19(16-14-18)21-17-31-28(34)32(23-11-7-8-12-24(23)35-3)27(33)29(31,2)26-25(21)20-9-5-6-10-22(20)30-26/h5-16,21,30H,4,17H2,1-3H3/t21?,29-/m0/s1
InChIKey:
BNSGQXANJSHHFF-TXMUIZFDSA-N

Cite this record

CBID:210163 http://www.chembase.cn/molecule-210163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-8-(4-ethylphenyl)-4-(2-methoxyphenyl)-2-methyl-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)-4-(2-methoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
PubChem SID
164266073
PubChem CID
16403159

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403159 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.900775  H Acceptors
H Donor LogD (pH = 5.5) 5.3820324 
LogD (pH = 7.4) 5.3820324  Log P 5.3820324 
Molar Refractivity 134.6339 cm3 Polarizability 52.841255 Å3
Polar Surface Area 65.64 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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