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164266066 molecular structure
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(2S)-9-(4-ethylphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

ChemBase ID: 210156
Molecular Formular: C31H31N3O2
Molecular Mass: 477.59674
Monoisotopic Mass: 477.24162725
SMILES and InChIs

SMILES:
[C@]12(c3c(C(CN1C(=O)CN(C2=O)CCc1ccccc1)c1ccc(cc1)CC)c1c([nH]3)cccc1)C
Canonical SMILES:
CCc1ccc(cc1)C1CN2C(=O)CN(C(=O)[C@@]2(c2c1c1ccccc1[nH]2)C)CCc1ccccc1
InChI:
InChI=1S/C31H31N3O2/c1-3-21-13-15-23(16-14-21)25-19-34-27(35)20-33(18-17-22-9-5-4-6-10-22)30(36)31(34,2)29-28(25)24-11-7-8-12-26(24)32-29/h4-16,25,32H,3,17-20H2,1-2H3/t25?,31-/m0/s1
InChIKey:
MSIQJWXLCNEFNB-KHTLXAHUSA-N

Cite this record

CBID:210156 http://www.chembase.cn/molecule-210156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-9-(4-ethylphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
IUPAC Traditional name
(2S)-9-(4-ethylphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
PubChem SID
164266066
PubChem CID
16403155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.902283  H Acceptors
H Donor LogD (pH = 5.5) 5.134534 
LogD (pH = 7.4) 5.134534  Log P 5.134534 
Molar Refractivity 142.3216 cm3 Polarizability 55.899586 Å3
Polar Surface Area 56.41 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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