Home > Compound List > Compound details
164256205 molecular structure
click picture or here to close

(8S)-2-(2,4-dimethoxyphenyl)-6-(prop-2-en-1-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

ChemBase ID: 200295
Molecular Formular: C25H25N3O4
Molecular Mass: 431.4837
Monoisotopic Mass: 431.1845063
SMILES and InChIs

SMILES:
N12C(c3c(C[C@H]1C(=O)N(CC2=O)CC=C)c1c([nH]3)cccc1)c1c(cc(cc1)OC)OC
Canonical SMILES:
C=CCN1CC(=O)N2[C@H](C1=O)Cc1c(C2c2ccc(cc2OC)OC)[nH]c2c1cccc2
InChI:
InChI=1S/C25H25N3O4/c1-4-11-27-14-22(29)28-20(25(27)30)13-18-16-7-5-6-8-19(16)26-23(18)24(28)17-10-9-15(31-2)12-21(17)32-3/h4-10,12,20,24,26H,1,11,13-14H2,2-3H3/t20-,24?/m0/s1
InChIKey:
DTZIPHXAKGKTSN-QHELBMECSA-N

Cite this record

CBID:200295 http://www.chembase.cn/molecule-200295.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(8S)-2-(2,4-dimethoxyphenyl)-6-(prop-2-en-1-yl)-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)-2-(2,4-dimethoxyphenyl)-6-(prop-2-en-1-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem SID
164256205
PubChem CID
16399607

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399607 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.167775  H Acceptors
H Donor LogD (pH = 5.5) 2.4320142 
LogD (pH = 7.4) 2.4320142  Log P 2.4320142 
Molar Refractivity 120.4038 cm3 Polarizability 47.439682 Å3
Polar Surface Area 74.87 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle