2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione

C56H56N6O13 — CID 161413716

IUPAC2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)C2C3C=CC(C3)C2C1=O.CN1C(=O)C2C3C=CC(O3)C2C1=O.CN1C(=O)C2C3CCC(C3)C2C1=O.CN1C(=O)CCC1=O.CN1C(=O)c2cccc3cccc(c23)C1=O.CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H9NO2.C10H13NO2.C10H11NO2.C9H9NO3.C9H7NO2.C5H7NO2/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;2*1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13;1-10-8(11)6-4-2-3-5(13-4)7(6)9(10)12;1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-6-4(7)2-3-5(6)8/h2-7H,1H3;5-8H,2-4H2,1H3;2-3,5-8H,4H2,1H3;2-7H,1H3;2-5H,1H3;2-3H2,1H3
InChIKeyVVUOMEZCOIRAQW-UHFFFAOYSA-N
MW1021.09 g/mol
LogP3.37
Rot. Bonds

About 2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione

2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione (PubChem CID 161413716) has the molecular formula C56H56N6O13 and a molecular weight of 1021.09 g/mol. Its IUPAC name is 2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione
PubChem CID161413716
Molecular FormulaC56H56N6O13
Molecular Weight1021.09 g/mol
Exact Mass1020.39
IUPAC Name2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)C2C3C=CC(C3)C2C1=O.CN1C(=O)C2C3C=CC(O3)C2C1=O.CN1C(=O)C2C3CCC(C3)C2C1=O.CN1C(=O)CCC1=O.CN1C(=O)c2cccc3cccc(c23)C1=O.CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C13H9NO2.C10H13NO2.C10H11NO2.C9H9NO3.C9H7NO2.C5H7NO2/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;2*1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13;1-10-8(11)6-4-2-3-5(13-4)7(6)9(10)12;1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-6-4(7)2-3-5(6)8/h2-7H,1H3;5-8H,2-4H2,1H3;2-3,5-8H,4H2,1H3;2-7H,1H3;2-5H,1H3;2-3H2,1H3
InChIKeyVVUOMEZCOIRAQW-UHFFFAOYSA-N
XLogP3.37
TPSA233.51 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.09
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione?
The IUPAC name of 2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione (CID 161413716) is 2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione is CN1C(=O)C2C3C=CC(C3)C2C1=O.CN1C(=O)C2C3C=CC(O3)C2C1=O.CN1C(=O)C2C3CCC(C3)C2C1=O.CN1C(=O)CCC1=O.CN1C(=O)c2cccc3cccc(c23)C1=O.CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione?
The InChIKey is VVUOMEZCOIRAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO2.C10H13NO2.C10H11NO2.C9H9NO3.C9H7NO2.C5H7NO2/c1-14-12(15)9-6-2-4-8-5-3-7-10(11(8)9)13(14)16;2*1-11-9(12)7-5-2-3-6(4-5)8(7)10(11)13;1-10-8(11)6-4-2-3-5(13-4)7(6)9(10)12;1-10-8(11)6-4-2-3-5-7(6)9(10)12;1-6-4(7)2-3-5(6)8/h2-7H,1H3;5-8H,2-4H2,1H3;2-3,5-8H,4H2,1H3;2-7H,1H3;2-5H,1H3;2-3H2,1H3.
What are the key properties of 2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione?
2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione has a molecular weight of 1021.09 g/mol, XLogP of 3.37, 0 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione;4-methyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;2-methylbenzo[de]isoquinoline-1,3-dione;2-methylisoindole-1,3-dione;1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 161413716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).