ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate

C41H55N3O4Si — CID 69025868

About ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate

ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate (PubChem CID 69025868) has the molecular formula C41H55N3O4Si and a molecular weight of 681.99 g/mol. Its IUPAC name is ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate
• PubChem CID: 69025868
• Molecular Formula: C41H55N3O4Si
• Molecular Weight: 681.99 g/mol
• Exact Mass: 681.40
• IUPAC Name: ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(CC=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O[Si](C)(C)C(C)(C)C)C(=O)C1
• InChI: InChI=1S/C41H55N3O4Si/c1-7-47-39(46)25-26-42-29-30-43(38(45)32-42)27-23-33-31-44(28-24-37(33)48-49(5,6)40(2,3)4)41(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-23,37H,7,24-32H2,1-6H3
• InChIKey: ADJHNUZAOWINRS-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.99
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate (CID 69025868) is ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(CC=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CCC2O[Si](C)(C)C(C)(C)C)C(=O)C1.

What is the InChIKey of ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate?

The InChIKey is ADJHNUZAOWINRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N3O4Si/c1-7-47-39(46)25-26-42-29-30-43(38(45)32-42)27-23-33-31-44(28-24-37(33)48-49(5,6)40(2,3)4)41(34-17-11-8-12-18-34,35-19-13-9-14-20-35)36-21-15-10-16-22-36/h8-23,37H,7,24-32H2,1-6H3.

What are the key properties of ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate?

ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate has a molecular weight of 681.99 g/mol, XLogP of 7.10, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[2-[4-[tert-butyl(dimethyl)silyl]oxy-1-tritylpiperidin-3-ylidene]ethyl]-3-oxopiperazin-1-yl]propanoate is sourced from PubChem (CID 69025868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).