(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C26H20N4O7 — CID 108725031

About (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108725031) has the molecular formula C26H20N4O7 and a molecular weight of 500.47 g/mol. Its IUPAC name is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• PubChem CID: 108725031
• Molecular Formula: C26H20N4O7
• Molecular Weight: 500.47 g/mol
• Exact Mass: 500.13
• IUPAC Name: (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione
• SMILES: COc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCO5)C3c3cccnc3)[nH]c2cc1OC
• InChI: InChI=1S/C26H20N4O7/c1-34-18-9-15-16(10-19(18)35-2)29-26(28-15)30-22(14-4-3-7-27-11-14)21(24(32)25(30)33)23(31)13-5-6-17-20(8-13)37-12-36-17/h3-11,22,31H,12H2,1-2H3,(H,28,29)/b23-21+
• InChIKey: LQXBQWJBVRGTTB-XTQSDGFTSA-N
• XLogP: 3.33
• TPSA: 136.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.47
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108725031) is (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1cc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc5c(c4)OCO5)C3c3cccnc3)[nH]c2cc1OC.

What is the InChIKey of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

The InChIKey is LQXBQWJBVRGTTB-XTQSDGFTSA-N. The full InChI is InChI=1S/C26H20N4O7/c1-34-18-9-15-16(10-19(18)35-2)29-26(28-15)30-22(14-4-3-7-27-11-14)21(24(32)25(30)33)23(31)13-5-6-17-20(8-13)37-12-36-17/h3-11,22,31H,12H2,1-2H3,(H,28,29)/b23-21+.

What are the key properties of (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione?

(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 500.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108725031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).