5-[[2,3-DIHYDRO-1,3-DIOXO-2-(P-TOLYL)-1H-ISOINDOL-4-YL]AZO]-4-METHYL-2,6-BIS[[3-(2-PHENOXYETHOXY)PROPYL]AMINO]NICOTINONITRILE

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

Structure

InChI Key JLOYQEBEVYFOLX-UHFFFAOYSA-N
Smiles N#CC1=C(N=C(NCCCOCCOC=2C=CC=CC2)C(N=NC3=CC=CC=4C(=O)N(C(=O)C34)C5=CC=C(C=C5)C)=C1C)NCCCOCCOC=6C=CC=CC6
InChI
InChI=1/C44H45N7O6/c1-31-18-20-33(21-19-31)51-43(52)36-16-9-17-38(39(36)44(51)53)49-50-40-32(2)37(30-45)41(46-22-10-24-54-26-28-56-34-12-5-3-6-13-34)48-42(40)47-23-11-25-55-27-29-57-35-14-7-4-8-15-35/h3-9,12-21H,10-11,22-29H2,1-2H3,(H2,46,47,48)

Physicochemical Descriptors

Property Name Value
Molecular Formula C44H45N7O6
Molecular Weight 767.34
AlogP 8.0
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 20.0
Polar Surface Area 162.99
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 63281-04-9
NORMAN SUSDAT
PubChem 3017397
CONTENTS