Summary

IMPPAT Phytochemical identifier: IMPHY010168

Phytochemical name: (6Z)-6-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]isoindol-8-one

Synonymous chemical names:
fumaramine

External chemical identifiers:
CID:15161648, ZINC:ZINC000034490823, SureChEMBL:SCHEMBL2175086

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Chemical structure information

SMILES:
CN(CCc1cc2OCOc2cc1/C=C/1NC(=O)c2c1ccc1c2OCO1)C

InChI:
InChI=1S/C21H20N2O5/c1-23(2)6-5-12-8-17-18(27-10-26-17)9-13(12)7-15-14-3-4-16-20(28-11-25-16)19(14)21(24)22-15/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,22,24)/b15-7-

InChIKey:
ZURFNKDWDFKHSG-CHHVJCJISA-N

DeepSMILES:
CNCCcccOCOc5cc9/C=CNC=O)cc5cccc6OCO5))))))))))))))))))))))))C

Functional groups:
CN(C)C, c/C=C1/ccC(=O)N1, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC(=Cc2ccc3c(c2)OCO3)c2ccc3c(c21)OCO3

Scaffold Graph/Node level:
OC1NC(CC2CCC3OCOC3C2)C2CCC3OCOC3C12

Scaffold Graph level:
CC1CC(CC2CCC3CCCC3C2)C2CCC3CCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoindoles and derivatives

ClassyFire Subclass: Isoindolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids

NP-Likeness score: 0.458

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Chemical structure download