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164265951 molecular structure
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(2S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

ChemBase ID: 210041
Molecular Formular: C31H39N3O4
Molecular Mass: 517.65906
Monoisotopic Mass: 517.29405674
SMILES and InChIs

SMILES:
[C@]12(c3c(C(CN1C(=O)CN(C2=O)CCCCC)c1cc(c(cc1)OCCC)OCC)c1c([nH]3)cccc1)C
Canonical SMILES:
CCCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(c(c1)OCC)OCCC)cccc3
InChI:
InChI=1S/C31H39N3O4/c1-5-8-11-16-33-20-27(35)34-19-23(21-14-15-25(38-17-6-2)26(18-21)37-7-3)28-22-12-9-10-13-24(22)32-29(28)31(34,4)30(33)36/h9-10,12-15,18,23,32H,5-8,11,16-17,19-20H2,1-4H3/t23?,31-/m0/s1
InChIKey:
GUDXHHRTVWBUGV-HPTWYVLESA-N

Cite this record

CBID:210041 http://www.chembase.cn/molecule-210041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-pentyl-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-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
PubChem SID
164265951
PubChem CID
16403084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403084 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.902265  H Acceptors
H Donor LogD (pH = 5.5) 4.852673 
LogD (pH = 7.4) 4.8526726  Log P 4.852673 
Molar Refractivity 148.734 cm3 Polarizability 58.73934 Å3
Polar Surface Area 74.87 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

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REFERENCES

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PATENTS

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