Summary
SMILES: COc1c(OC)ccc2c1C(=O)N/C/2=Cc1cc2OCOc2cc1CCN(C)CInChI: InChI=1S/C22H24N2O5/c1-24(2)8-7-13-10-18-19(29-12-28-18)11-14(13)9-16-15-5-6-17(26-3)21(27-4)20(15)22(25)23-16/h5-6,9-11H,7-8,12H2,1-4H3,(H,23,25)/b16-9-InChIKey: ZMAHFZSTFDAVRW-SXGWCWSVSA-N
DeepSMILES: COccOC))cccc6C=O)N/C/5=CcccOCOc5cc9CCNC)C
Scaffold Graph/Node/Bond level: O=C1NC(=Cc2ccc3c(c2)OCO3)c2ccccc21
Scaffold Graph/Node level: OC1NC(CC2CCC3OCOC3C2)C2CCCCC12
Scaffold Graph level: CC1CC(CC2CCC3CCCC3C2)C2CCCCC12
Functional groups: CN(C)C; c/C=C1/ccC(=O)N1; c1cOCO1; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Isoindoles and derivatives
ClassyFire Subclass: Isoindolines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Aporphine alkaloids
Synonymous chemical names:fumaridine
External chemical identifiers:CID:6537302
Chemical structure download