IRSENONTRINE

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Synonyms
Status
Molecule Category Free-form
UNII 54QB00NNRB

Structure

InChI Key CKJDCNZBABIEBZ-HNNXBMFYSA-N
Smiles COc1ncc(C)c(-c2ccc3c(c2)[nH]c(=O)c2cnn([C@H]4CCOC4)c23)c1C
InChI
InChI=1S/C22H22N4O3/c1-12-9-23-22(28-3)13(2)19(12)14-4-5-16-18(8-14)25-21(27)17-10-24-26(20(16)17)15-6-7-29-11-15/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,25,27)/t15-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22N4O3
Molecular Weight 390.44
AlogP 3.53
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 82.03
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 29.0

Cross References

Resources Reference
ChEMBL CHEMBL4650368
FDA SRS 54QB00NNRB
CONTENTS