2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide

C26H22N8O — CID 166719724

About 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide

2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 166719724) has the molecular formula C26H22N8O and a molecular weight of 462.52 g/mol. Its IUPAC name is 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

• Compound Name: 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide
• PubChem CID: 166719724
• Molecular Formula: C26H22N8O
• Molecular Weight: 462.52 g/mol
• Exact Mass: 462.19
• IUPAC Name: 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3oc(-c4nc5ccc(/C(N)=N/[H])cc5[nH]4)c4c3C3C=CC4CC3)[nH]c2c1
• InChI: InChI=1S/C26H22N8O/c27-23(28)13-5-7-15-17(9-13)33-25(31-15)21-19-11-1-2-12(4-3-11)20(19)22(35-21)26-32-16-8-6-14(24(29)30)10-18(16)34-26/h1-2,5-12H,3-4H2,(H3,27,28)(H3,29,30)(H,31,33)(H,32,34)
• InChIKey: OBZYXPZGPSFFFH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 170.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.52
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide?

The IUPAC name of 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide (CID 166719724) is 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide.

What is the SMILES notation for 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide?

The canonical SMILES for 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3oc(-c4nc5ccc(/C(N)=N/[H])cc5[nH]4)c4c3C3C=CC4CC3)[nH]c2c1.

What is the InChIKey of 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide?

The InChIKey is OBZYXPZGPSFFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8O/c27-23(28)13-5-7-15-17(9-13)33-25(31-15)21-19-11-1-2-12(4-3-11)20(19)22(35-21)26-32-16-8-6-14(24(29)30)10-18(16)34-26/h1-2,5-12H,3-4H2,(H3,27,28)(H3,29,30)(H,31,33)(H,32,34).

What are the key properties of 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide?

2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 462.52 g/mol, XLogP of 4.47, 4 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-oxatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 166719724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).