5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid

C26H30N6O6Si — CID 123947493

About 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid

5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid (PubChem CID 123947493) has the molecular formula C26H30N6O6Si and a molecular weight of 550.65 g/mol. Its IUPAC name is 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid
• PubChem CID: 123947493
• Molecular Formula: C26H30N6O6Si
• Molecular Weight: 550.65 g/mol
• Exact Mass: 550.20
• IUPAC Name: 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid
• SMILES: Cc1c(-c2ccc3c(cc(C(=O)O)n3C(=O)O)n2)nc(C(=O)NCc2ccncc2)n1COCC[Si](C)(C)C
• InChI: InChI=1S/C26H30N6O6Si/c1-16-22(18-5-6-20-19(29-18)13-21(25(34)35)32(20)26(36)37)30-23(31(16)15-38-11-12-39(2,3)4)24(33)28-14-17-7-9-27-10-8-17/h5-10,13H,11-12,14-15H2,1-4H3,(H,28,33)(H,34,35)(H,36,37)
• InChIKey: LWCUKPUBRFBSRQ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 161.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.65
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid?

The IUPAC name of 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid (CID 123947493) is 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid.

What is the SMILES notation for 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid?

The canonical SMILES for 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid is Cc1c(-c2ccc3c(cc(C(=O)O)n3C(=O)O)n2)nc(C(=O)NCc2ccncc2)n1COCC[Si](C)(C)C.

What is the InChIKey of 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid?

The InChIKey is LWCUKPUBRFBSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O6Si/c1-16-22(18-5-6-20-19(29-18)13-21(25(34)35)32(20)26(36)37)30-23(31(16)15-38-11-12-39(2,3)4)24(33)28-14-17-7-9-27-10-8-17/h5-10,13H,11-12,14-15H2,1-4H3,(H,28,33)(H,34,35)(H,36,37).

What are the key properties of 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid?

5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid has a molecular weight of 550.65 g/mol, XLogP of 4.07, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylic acid is sourced from PubChem (CID 123947493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).