ISO-PROPYL-4-(1-ALLYL-6-METHYL-2-OXO-1,2-DIHYDROQUINOLIN-3-YL)-2-AMINO-5,10-DIOXO-5,10-DIHYDRO-4HBENZO[G]CHROMENE-3-CARBOXYLATE

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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 JPKAZMZSDPMTOB-UHFFFAOYSA-N
Smiles CC(C)OC(=O)C1=C(N)OC2=C(C1C3=Cc4cc(C)ccc4N(CC=C)C3=O)C(=O)c5ccccc5C2=O
InChI
InChI=1S/C30H26N2O6/c1-5-12-32-21-11-10-16(4)13-17(21)14-20(29(32)35)22-23-25(33)18-8-6-7-9-19(18)26(34)27(23)38-28(31)24(22)30(36)37-15(2)3/h5-11,13-15,22H,1,12,31H2,2-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H26N2O6
Molecular Weight 510.54
AlogP 3.85
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 115.99
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 38.0

Cross References

Resources Reference
ChEMBL CHEMBL2297834
PubChem 71731343
CONTENTS