Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00747822

Structure

InChI Key BNQTXDVBJLRWNB-UHFFFAOYSA-N
Smiles CCCC1=NN(C2=C1NC(=NC2=O)C3=C(C=CC(=C3)C(=O)N4CCN(CC4)CC)OCC)C
InChI
InChI=1S/C24H32N6O3/c1-5-8-18-20-21(28(4)27-18)23(31)26-22(25-20)17-15-16(9-10-19(17)33-7-3)24(32)30-13-11-29(6-2)12-14-30/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H32N6O3
Molecular Weight 452.25
AlogP 2.45
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 96.35
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 944241-52-5
NORMAN SUSDAT
PubChem 71316925
ChemSpider 76318.0