6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxo-N-[2-[2-(2-triethoxysilylethylcarbamoylamino)ethoxy]ethyl]hexanamide

C34H48N4O7Si — CID 156598823

About 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxo-N-[2-[2-(2-triethoxysilylethylcarbamoylamino)ethoxy]ethyl]hexanamide

6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxo-N-[2-[2-(2-triethoxysilylethylcarbamoylamino)ethoxy]ethyl]hexanamide (PubChem CID 156598823) has the molecular formula C34H48N4O7Si and a molecular weight of 652.87 g/mol. Its IUPAC name is 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxo-N-[2-[2-(2-triethoxysilylethylcarbamoylamino)ethoxy]ethyl]hexanamide.

Molecular Properties

• Compound Name: 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxo-N-[2-[2-(2-triethoxysilylethylcarbamoylamino)ethoxy]ethyl]hexanamide
• PubChem CID: 156598823
• Molecular Formula: C34H48N4O7Si
• Molecular Weight: 652.87 g/mol
• Exact Mass: 652.33
• IUPAC Name: 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxo-N-[2-[2-(2-triethoxysilylethylcarbamoylamino)ethoxy]ethyl]hexanamide
• SMILES: CCO[Si](CCNC(=O)NCCOCCNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)(OCC)OCC
• InChI: InChI=1S/C34H48N4O7Si/c1-4-43-46(44-5-2,45-6-3)26-23-37-34(41)36-22-25-42-24-21-35-32(39)17-11-12-18-33(40)38-27-30-15-8-7-13-28(30)19-20-29-14-9-10-16-31(29)38/h7-10,13-16H,4-6,11-12,17-18,21-27H2,1-3H3,(H,35,39)(H2,36,37,41)
• InChIKey: UXXSHVWDIQRUAG-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 127.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.87
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxo-N-[2-[2-(2-triethoxysilylethylcarbamoylamino)ethoxy]ethyl]hexanamide?

The IUPAC name of 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxo-N-[2-[2-(2-triethoxysilylethylcarbamoylamino)ethoxy]ethyl]hexanamide (CID 156598823) is 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxo-N-[2-[2-(2-triethoxysilylethylcarbamoylamino)ethoxy]ethyl]hexanamide.

What is the SMILES notation for 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxo-N-[2-[2-(2-triethoxysilylethylcarbamoylamino)ethoxy]ethyl]hexanamide?

The canonical SMILES for 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxo-N-[2-[2-(2-triethoxysilylethylcarbamoylamino)ethoxy]ethyl]hexanamide is CCO[Si](CCNC(=O)NCCOCCNC(=O)CCCCC(=O)N1Cc2ccccc2C#Cc2ccccc21)(OCC)OCC.

What is the InChIKey of 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxo-N-[2-[2-(2-triethoxysilylethylcarbamoylamino)ethoxy]ethyl]hexanamide?

The InChIKey is UXXSHVWDIQRUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O7Si/c1-4-43-46(44-5-2,45-6-3)26-23-37-34(41)36-22-25-42-24-21-35-32(39)17-11-12-18-33(40)38-27-30-15-8-7-13-28(30)19-20-29-14-9-10-16-31(29)38/h7-10,13-16H,4-6,11-12,17-18,21-27H2,1-3H3,(H,35,39)(H2,36,37,41).

What are the key properties of 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxo-N-[2-[2-(2-triethoxysilylethylcarbamoylamino)ethoxy]ethyl]hexanamide?

6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxo-N-[2-[2-(2-triethoxysilylethylcarbamoylamino)ethoxy]ethyl]hexanamide has a molecular weight of 652.87 g/mol, XLogP of 3.97, 20 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-6-oxo-N-[2-[2-(2-triethoxysilylethylcarbamoylamino)ethoxy]ethyl]hexanamide is sourced from PubChem (CID 156598823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).