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164256038 molecular structure
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(15S)-13-(3-methylphenyl)-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

ChemBase ID: 200128
Molecular Formular: C26H21N3O2
Molecular Mass: 407.46384
Monoisotopic Mass: 407.16337693
SMILES and InChIs

SMILES:
N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccccc2)[nH]c2c1cccc2)c1cc(ccc1)C
Canonical SMILES:
Cc1cccc(c1)N1C(=O)[C@H]2N(C1=O)C(c1ccccc1)c1c(C2)c2ccccc2[nH]1
InChI:
InChI=1S/C26H21N3O2/c1-16-8-7-11-18(14-16)28-25(30)22-15-20-19-12-5-6-13-21(19)27-23(20)24(29(22)26(28)31)17-9-3-2-4-10-17/h2-14,22,24,27H,15H2,1H3/t22-,24?/m0/s1
InChIKey:
PJRTZJSMXWTWDQ-OWJIYDKWSA-N

Cite this record

CBID:200128 http://www.chembase.cn/molecule-200128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(15S)-13-(3-methylphenyl)-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
IUPAC Traditional name
(15S)-13-(3-methylphenyl)-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem SID
164256038
PubChem CID
16399569

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 16399569 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.927017  H Acceptors
H Donor LogD (pH = 5.5) 4.9478326 
LogD (pH = 7.4) 4.9478316  Log P 4.9478326 
Molar Refractivity 118.5726 cm3 Polarizability 46.65208 Å3
Polar Surface Area 56.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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