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164256507 molecular structure
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(8S)-6-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ChemBase ID: 200597
Molecular Formular: C29H26ClN3O4
Molecular Mass: 515.98744
Monoisotopic Mass: 515.16118401
SMILES and InChIs

SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1ccc(Cl)cc1)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
Canonical SMILES:
COc1cc(ccc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1ccc(cc1)Cl
InChI:
InChI=1S/C29H26ClN3O4/c1-36-24-12-9-18(13-25(24)37-2)28-27-21(20-5-3-4-6-22(20)31-27)14-23-29(35)32(16-26(34)33(23)28)15-17-7-10-19(30)11-8-17/h3-13,23,28,31H,14-16H2,1-2H3/t23-,28?/m0/s1
InChIKey:
XLADEEJCSSRHCR-UHFKCPIBSA-N

Cite this record

CBID:200597 http://www.chembase.cn/molecule-200597.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-6-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
IUPAC Traditional name
(8S)-6-[(4-chlorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem SID
164256507
PubChem CID
16399672

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.169897  H Acceptors
H Donor LogD (pH = 5.5) 4.029282 
LogD (pH = 7.4) 4.029282  Log P 4.029282 
Molar Refractivity 140.6585 cm3 Polarizability 55.451904 Å3
Polar Surface Area 74.87 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

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PATENTS

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