Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10611626

Structure

InChI Key WEOQBTNHLQVMQF-UHFFFAOYSA-N
Smiles CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)CN4CCNCC4)OCC)C
InChI
InChI=1S/C23H30N6O3/c1-4-6-17-20-21(28(3)27-17)23(31)26-22(25-20)16-13-15(7-8-19(16)32-5-2)18(30)14-29-11-9-24-10-12-29/h7-8,13,24H,4-6,9-12,14H2,1-3H3,(H,25,26,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H30N6O3
Molecular Weight 438.24
AlogP 1.76
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 105.14
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 147676-55-9
NORMAN SUSDAT
PubChem 21250728
ChemSpider 13626412.0