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164266089 molecular structure
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methyl 2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

ChemBase ID: 210179
Molecular Formular: C28H23N3O5
Molecular Mass: 481.49932
Monoisotopic Mass: 481.16377085
SMILES and InChIs

SMILES:
N1(C(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2)OC)[nH]c2c1cccc2)c1c(C(=O)OC)cccc1
Canonical SMILES:
COc1ccc(cc1)C1N2[C@@H](Cc3c1[nH]c1c3cccc1)C(=O)N(C2=O)c1ccccc1C(=O)OC
InChI:
InChI=1S/C28H23N3O5/c1-35-17-13-11-16(12-14-17)25-24-20(18-7-3-5-9-21(18)29-24)15-23-26(32)31(28(34)30(23)25)22-10-6-4-8-19(22)27(33)36-2/h3-14,23,25,29H,15H2,1-2H3/t23-,25?/m0/s1
InChIKey:
YTMROUDMDPVDIQ-LFQPHHBNSA-N

Cite this record

CBID:210179 http://www.chembase.cn/molecule-210179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
IUPAC Traditional name
methyl 2-[(15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
PubChem SID
164266089
PubChem CID
16403167

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403167 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.919165  H Acceptors
H Donor LogD (pH = 5.5) 4.280217 
LogD (pH = 7.4) 4.2802157  Log P 4.280217 
Molar Refractivity 132.0199 cm3 Polarizability 51.793945 Å3
Polar Surface Area 91.94 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

PATENTS

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