1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate

C32H42N6O6Si — CID 66989741

About 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate (PubChem CID 66989741) has the molecular formula C32H42N6O6Si and a molecular weight of 634.81 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate
• PubChem CID: 66989741
• Molecular Formula: C32H42N6O6Si
• Molecular Weight: 634.81 g/mol
• Exact Mass: 634.29
• IUPAC Name: 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate
• SMILES: CCOC(=O)c1cc2nc(-c3nc(C(=O)NCc4ccncc4)n(COCC[Si](C)(C)C)c3C)ccc2n1C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H42N6O6Si/c1-9-43-30(40)26-18-24-25(38(26)31(41)44-32(3,4)5)11-10-23(35-24)27-21(2)37(20-42-16-17-45(6,7)8)28(36-27)29(39)34-19-22-12-14-33-15-13-22/h10-15,18H,9,16-17,19-20H2,1-8H3,(H,34,39)
• InChIKey: JCCMUCJTWXEQGQ-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 139.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.81
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate?

The IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate (CID 66989741) is 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate.

What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate?

The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate is CCOC(=O)c1cc2nc(-c3nc(C(=O)NCc4ccncc4)n(COCC[Si](C)(C)C)c3C)ccc2n1C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate?

The InChIKey is JCCMUCJTWXEQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N6O6Si/c1-9-43-30(40)26-18-24-25(38(26)31(41)44-32(3,4)5)11-10-23(35-24)27-21(2)37(20-42-16-17-45(6,7)8)28(36-27)29(39)34-19-22-12-14-33-15-13-22/h10-15,18H,9,16-17,19-20H2,1-8H3,(H,34,39).

What are the key properties of 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate?

1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate has a molecular weight of 634.81 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-tert-butyl 2-O-ethyl 5-[5-methyl-2-(pyridin-4-ylmethylcarbamoyl)-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]pyrrolo[3,2-b]pyridine-1,2-dicarboxylate is sourced from PubChem (CID 66989741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).