tert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate

C24H37NO5Si — CID 167442897

IUPACtert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1cccc2c(=O)n(COCC[Si](C)(C)C)ccc12
InChIInChI=1S/C24H37NO5Si/c1-24(2,3)30-22(26)12-15-28-14-11-19-8-7-9-21-20(19)10-13-25(23(21)27)18-29-16-17-31(4,5)6/h7-10,13H,11-12,14-18H2,1-6H3
InChIKeyDQZCSJDCOOXPNO-UHFFFAOYSA-N
MW447.65 g/mol
LogP4.60
Rot. Bonds11

About tert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate

tert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate (PubChem CID 167442897) has the molecular formula C24H37NO5Si and a molecular weight of 447.65 g/mol. Its IUPAC name is tert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate
PubChem CID167442897
Molecular FormulaC24H37NO5Si
Molecular Weight447.65 g/mol
Exact Mass447.24
IUPAC Nametert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate
SMILESCC(C)(C)OC(=O)CCOCCc1cccc2c(=O)n(COCC[Si](C)(C)C)ccc12
InChIInChI=1S/C24H37NO5Si/c1-24(2,3)30-22(26)12-15-28-14-11-19-8-7-9-21-20(19)10-13-25(23(21)27)18-29-16-17-31(4,5)6/h7-10,13H,11-12,14-18H2,1-6H3
InChIKeyDQZCSJDCOOXPNO-UHFFFAOYSA-N
XLogP4.60
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate (CID 167442897) is tert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCc1cccc2c(=O)n(COCC[Si](C)(C)C)ccc12.
What is the InChIKey of tert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate?
The InChIKey is DQZCSJDCOOXPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO5Si/c1-24(2,3)30-22(26)12-15-28-14-11-19-8-7-9-21-20(19)10-13-25(23(21)27)18-29-16-17-31(4,5)6/h7-10,13H,11-12,14-18H2,1-6H3.
What are the key properties of tert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate?
tert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate has a molecular weight of 447.65 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-5-yl]ethoxy]propanoate is sourced from PubChem (CID 167442897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).