7'-AMINO-1-(10-BROMODECYL)-2,2',4'-TRIOXO-1',2',3',4'-TETRAHYDROSPIRO[INDOLINE-3,5'-PYRANO[2,3-D]PYRIMIDINE]-6'-CARBONITRILE

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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 QZZPVRJNAKMNKU-UHFFFAOYSA-N
Smiles NC1=C(C#N)C2(C(=O)N(CCCCCCCCCCBr)c3ccccc23)C4=C(NC(=O)NC4=O)O1
InChI
InChI=1S/C25H28BrN5O4/c26-13-9-5-3-1-2-4-6-10-14-31-18-12-8-7-11-16(18)25(23(31)33)17(15-27)20(28)35-22-19(25)21(32)29-24(34)30-22/h7-8,11-12H,1-6,9-10,13-14,28H2,(H2,29,30,32,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H28BrN5O4
Molecular Weight 542.42
AlogP 3.73
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 10.0
Polar Surface Area 137.55
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2298620
PubChem 76320574
CONTENTS