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

PubChem CID: 15161648

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Compound Synonyms SCHEMBL2175086, (6Z)-6-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]isoindol-8-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 69.3
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(CC2CCC3CCCC3C2)C2CCC3CCCC3C12
Np Classifier Class Aporphine alkaloids
Deep Smiles CNCCcccOCOc5cc9/C=CNC=O)cc5cccc6OCO5))))))))))))))))))))))))C
Heavy Atom Count 28.0
Classyfire Class Isoindoles and derivatives
Scaffold Graph Node Level OC1NC(CC2CCC3OCOC3C2)C2CCC3OCOC3C12
Classyfire Subclass Isoindolines
Isotope Atom Count 0.0
Molecular Complexity 638.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (6Z)-6-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]isoindol-8-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 2.8
Gsk 4 400 Rule True
Molecular Formula C21H20N2O5
Scaffold Graph Node Bond Level O=C1NC(=Cc2ccc3c(c2)OCO3)c2ccc3c(c21)OCO3
Prediction Swissadme 1.0
Inchi Key ZURFNKDWDFKHSG-CHHVJCJISA-N
Silicos It Class Moderately soluble
Fcsp3 0.2857142857142857
Logs -5.329
Rotatable Bond Count 4.0
Logd 4.227
Synonyms fumaramine
Esol Class Moderately soluble
Functional Groups CN(C)C, c/C=C1/ccC(=O)N1, c1cOCO1
Compound Name (6Z)-6-[[6-[2-(dimethylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]-[1,3]dioxolo[4,5-g]isoindol-8-one
Prediction Hob Swissadme 1.0
Exact Mass 380.137
Formal Charge 0.0
Monoisotopic Mass 380.137
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 380.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Lipinski Rule Of 5 True
Esol -4.236122857142857
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-
Smiles CN(C)CCC1=CC2=C(C=C1/C=C\3/C4=C(C5=C(C=C4)OCO5)C(=O)N3)OCO2
Nring 3.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Tyrosine alkaloids

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  • 12. Outgoing r'ship FOUND_IN to/from Kopsia Albiflora (Plant) Rel Props:Reference:
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  • 25. Outgoing r'ship FOUND_IN to/from Reissantia Arborea (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Rubia Schumanniana (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Sabia Japonica (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Sabia Schumanniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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