(5S,6S,7R)-1-((6-CHLOROPYRIDIN-3-YL)METHYL)-6-(1-((6-CHLOROPYRIDIN-3-YL)METHYL)-4,5-DIHYDRO-1H-IMIDAZOL-2-YL)-5,7-DI(FURAN-2-YL)-6,8-DINITRO-1,2,3,5,6,7-HEXAHYDROIMIDAZO[1,2-A]PYRIDINE

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key AUFKHTXWCJYMTH-AHKAMDFCSA-N
Smiles [O-][N+](=O)C1=C2N(Cc3ccc(Cl)nc3)CCN2[C@H](c4occc4)[C@@]([C@@H]1c5occc5)(C6=NCCN6Cc7ccc(Cl)nc7)[N+](=O)[O-]
InChI
InChI=1S/C30H26Cl2N8O6/c31-23-7-5-19(15-34-23)17-36-11-12-38-27(22-4-2-14-46-22)30(40(43)44,25(21-3-1-13-45-21)26(28(36)38)39(41)42)29-33-9-10-37(29)18-20-6-8-24(32)35-16-20/h1-8,13-16,25,27H,9-12,17-18H2/t25-,27-,30+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26Cl2N8O6
Molecular Weight 665.48
AlogP 4.37
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 9.0
Polar Surface Area 165.77
Molecular species BASE
Aromatic Rings 4.0
Heavy Atoms 46.0

Cross References

Resources Reference
ChEMBL CHEMBL2227744
PubChem 45277957
CONTENTS