3-[10-[[ethoxy(dimethoxy)silyl]methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide

C25H40N2O9Si — CID 70865927

About 3-[10-[[ethoxy(dimethoxy)silyl]methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide

3-[10-[[ethoxy(dimethoxy)silyl]methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide (PubChem CID 70865927) has the molecular formula C25H40N2O9Si and a molecular weight of 540.69 g/mol. Its IUPAC name is 3-[10-[[ethoxy(dimethoxy)silyl]methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-[10-[[ethoxy(dimethoxy)silyl]methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide
• PubChem CID: 70865927
• Molecular Formula: C25H40N2O9Si
• Molecular Weight: 540.69 g/mol
• Exact Mass: 540.25
• IUPAC Name: 3-[10-[[ethoxy(dimethoxy)silyl]methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide
• SMILES: CCO[Si](CC1C2C=CC1C1C(=O)N(CCC(=O)NCCOCCOCCC(C)=O)C(=O)C21)(OC)OC
• InChI: InChI=1S/C25H40N2O9Si/c1-5-36-37(32-3,33-4)16-20-18-6-7-19(20)23-22(18)24(30)27(25(23)31)11-8-21(29)26-10-13-35-15-14-34-12-9-17(2)28/h6-7,18-20,22-23H,5,8-16H2,1-4H3,(H,26,29)
• InChIKey: TUJGOPDWNGAJEW-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 129.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.69
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[10-[[ethoxy(dimethoxy)silyl]methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide?

The IUPAC name of 3-[10-[[ethoxy(dimethoxy)silyl]methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide (CID 70865927) is 3-[10-[[ethoxy(dimethoxy)silyl]methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide.

What is the SMILES notation for 3-[10-[[ethoxy(dimethoxy)silyl]methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide?

The canonical SMILES for 3-[10-[[ethoxy(dimethoxy)silyl]methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide is CCO[Si](CC1C2C=CC1C1C(=O)N(CCC(=O)NCCOCCOCCC(C)=O)C(=O)C21)(OC)OC.

What is the InChIKey of 3-[10-[[ethoxy(dimethoxy)silyl]methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide?

The InChIKey is TUJGOPDWNGAJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O9Si/c1-5-36-37(32-3,33-4)16-20-18-6-7-19(20)23-22(18)24(30)27(25(23)31)11-8-21(29)26-10-13-35-15-14-34-12-9-17(2)28/h6-7,18-20,22-23H,5,8-16H2,1-4H3,(H,26,29).

What are the key properties of 3-[10-[[ethoxy(dimethoxy)silyl]methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide?

3-[10-[[ethoxy(dimethoxy)silyl]methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide has a molecular weight of 540.69 g/mol, XLogP of 0.81, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-[[ethoxy(dimethoxy)silyl]methyl]-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]propanamide is sourced from PubChem (CID 70865927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).