4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile

C39H44N4O3Si — CID 69091787

About 4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile

4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile (PubChem CID 69091787) has the molecular formula C39H44N4O3Si and a molecular weight of 644.89 g/mol. Its IUPAC name is 4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile
• PubChem CID: 69091787
• Molecular Formula: C39H44N4O3Si
• Molecular Weight: 644.89 g/mol
• Exact Mass: 644.32
• IUPAC Name: 4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile
• SMILES: CC(C)(C)[Si](C)(C)OC(CNCCc1ccc(Nc2ccc(C#N)cc2)cc1)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C39H44N4O3Si/c1-39(2,3)47(4,5)46-36(26-41-24-23-28-11-15-31(16-12-28)42-32-17-13-29(25-40)14-18-32)33-19-21-35(38-34(33)20-22-37(44)43-38)45-27-30-9-7-6-8-10-30/h6-22,36,41-42H,23-24,26-27H2,1-5H3,(H,43,44)
• InChIKey: KSLIEODSUMJGHE-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 99.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.89
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile?

The IUPAC name of 4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile (CID 69091787) is 4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile.

What is the SMILES notation for 4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile?

The canonical SMILES for 4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile is CC(C)(C)[Si](C)(C)OC(CNCCc1ccc(Nc2ccc(C#N)cc2)cc1)c1ccc(OCc2ccccc2)c2[nH]c(=O)ccc12.

What is the InChIKey of 4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile?

The InChIKey is KSLIEODSUMJGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44N4O3Si/c1-39(2,3)47(4,5)46-36(26-41-24-23-28-11-15-31(16-12-28)42-32-17-13-29(25-40)14-18-32)33-19-21-35(38-34(33)20-22-37(44)43-38)45-27-30-9-7-6-8-10-30/h6-22,36,41-42H,23-24,26-27H2,1-5H3,(H,43,44).

What are the key properties of 4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile?

4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile has a molecular weight of 644.89 g/mol, XLogP of 8.62, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(2-oxo-8-phenylmethoxy-1H-quinolin-5-yl)ethyl]amino]ethyl]anilino]benzonitrile is sourced from PubChem (CID 69091787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).