1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine

C32H30N8O8 — CID 170571195

About 1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine

1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine (PubChem CID 170571195) has the molecular formula C32H30N8O8 and a molecular weight of 654.64 g/mol. Its IUPAC name is 1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine.

Molecular Properties

• Compound Name: 1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine
• PubChem CID: 170571195
• Molecular Formula: C32H30N8O8
• Molecular Weight: 654.64 g/mol
• Exact Mass: 654.22
• IUPAC Name: 1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine
• SMILES: CN.COc1cc(C=O)cc2nc(NC(=O)c3ccco3)n(C/C=C/Cn3c(NC(=O)c4ccco4)nc4cc(C(N)=O)cc(O)c43)c12
• InChI: InChI=1S/C31H25N7O8.CH5N/c1-44-24-13-17(16-39)12-19-26(24)38(31(33-19)36-29(43)23-7-5-11-46-23)9-3-2-8-37-25-20(14-18(27(32)41)15-21(25)40)34-30(37)35-28(42)22-6-4-10-45-22;1-2/h2-7,10-16,40H,8-9H2,1H3,(H2,32,41)(H,33,36,43)(H,34,35,42);2H2,1H3/b3-2+
• InChIKey: FOKDKTBXKXJDIL-SQQVDAMQSA-N
• XLogP: 3.53
• TPSA: 235.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.64
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine?

The IUPAC name of 1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine (CID 170571195) is 1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine.

What is the SMILES notation for 1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine?

The canonical SMILES for 1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine is CN.COc1cc(C=O)cc2nc(NC(=O)c3ccco3)n(C/C=C/Cn3c(NC(=O)c4ccco4)nc4cc(C(N)=O)cc(O)c43)c12.

What is the InChIKey of 1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine?

The InChIKey is FOKDKTBXKXJDIL-SQQVDAMQSA-N. The full InChI is InChI=1S/C31H25N7O8.CH5N/c1-44-24-13-17(16-39)12-19-26(24)38(31(33-19)36-29(43)23-7-5-11-46-23)9-3-2-8-37-25-20(14-18(27(32)41)15-21(25)40)34-30(37)35-28(42)22-6-4-10-45-22;1-2/h2-7,10-16,40H,8-9H2,1H3,(H2,32,41)(H,33,36,43)(H,34,35,42);2H2,1H3/b3-2+;.

What are the key properties of 1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine?

1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine has a molecular weight of 654.64 g/mol, XLogP of 3.53, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-4-[5-formyl-2-(furan-2-carbonylamino)-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-(furan-2-carbonylamino)-7-hydroxybenzimidazole-5-carboxamide;methanamine is sourced from PubChem (CID 170571195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).