tert-butyl 2-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]acetate

C30H43N3O5Si — CID 58382386

About tert-butyl 2-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]acetate

tert-butyl 2-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]acetate (PubChem CID 58382386) has the molecular formula C30H43N3O5Si and a molecular weight of 553.78 g/mol. Its IUPAC name is tert-butyl 2-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]acetate
• PubChem CID: 58382386
• Molecular Formula: C30H43N3O5Si
• Molecular Weight: 553.78 g/mol
• Exact Mass: 553.30
• IUPAC Name: tert-butyl 2-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]acetate
• SMILES: CCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc(CC(=O)OC(C)(C)C)nc12
• InChI: InChI=1S/C30H43N3O5Si/c1-9-24-26-28(31-19-23(32-26)18-25(34)38-29(2,3)4)33(20-35-16-17-39(6,7)8)27(24)21-10-12-22(13-11-21)30(5)36-14-15-37-30/h10-13,19H,9,14-18,20H2,1-8H3
• InChIKey: XXPJMDUOLPMIDG-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 84.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.78
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 tert-butyl 2-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]acetate?

The IUPAC name of tert-butyl 2-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]acetate (CID 58382386) is tert-butyl 2-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]acetate.

What is the SMILES notation for tert-butyl 2-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]acetate?

The canonical SMILES for tert-butyl 2-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]acetate is CCc1c(-c2ccc(C3(C)OCCO3)cc2)n(COCC[Si](C)(C)C)c2ncc(CC(=O)OC(C)(C)C)nc12.

What is the InChIKey of tert-butyl 2-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]acetate?

The InChIKey is XXPJMDUOLPMIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O5Si/c1-9-24-26-28(31-19-23(32-26)18-25(34)38-29(2,3)4)33(20-35-16-17-39(6,7)8)27(24)21-10-12-22(13-11-21)30(5)36-14-15-37-30/h10-13,19H,9,14-18,20H2,1-8H3.

What are the key properties of tert-butyl 2-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]acetate?

tert-butyl 2-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]acetate has a molecular weight of 553.78 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[7-ethyl-6-[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-2-yl]acetate is sourced from PubChem (CID 58382386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).