4-[[4-[[5-CYANO-2,6-BIS[(2-METHOXYETHYL)AMINO]-4-METHYL-3-PYRIDYL]AZO]-2,5-DIMETHYLPHENYL]AZO]-N-[3-(2-PHENOXYETHOXY)PROPYL]BENZAMIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key VJRANDUCFPZSRP-UHFFFAOYSA-N
Smiles N#CC1=C(N=C(NCCOC)C(N=NC2=CC(=C(N=NC3=CC=C(C=C3)C(=O)NCCCOCCOC=4C=CC=CC4)C=C2C)C)=C1C)NCCOC
InChI
InChI=1/C39H47N9O5/c1-27-25-35(47-48-36-29(3)33(26-40)37(41-17-20-50-4)44-38(36)42-18-21-51-5)28(2)24-34(27)46-45-31-14-12-30(13-15-31)39(49)43-16-9-19-52-22-23-53-32-10-7-6-8-11-32/h6-8,10-15,24-25H,9,16-23H2,1-5H3,(H,43,49)(H2,41,42,44)

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H47N9O5
Molecular Weight 721.37
AlogP 7.46
Hydrogen Bond Acceptor 12.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 20.0
Polar Surface Area 179.43
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 85392-20-7
NORMAN SUSDAT
PubChem 3020665
CONTENTS