methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate

C19H28N2O4Si — CID 158723479

IUPACmethyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate
SMILESCCC(C(=O)OC)c1nn(COCC[Si](C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C19H28N2O4Si/c1-6-14(19(23)24-2)17-18(22)15-9-7-8-10-16(15)21(20-17)13-25-11-12-26(3,4)5/h7-10,14H,6,11-13H2,1-5H3
InChIKeyIKEZMKOFWAEVOL-UHFFFAOYSA-N
MW376.53 g/mol
LogP3.38
Rot. Bonds8

About methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate

methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate (PubChem CID 158723479) has the molecular formula C19H28N2O4Si and a molecular weight of 376.53 g/mol. Its IUPAC name is methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate
PubChem CID158723479
Molecular FormulaC19H28N2O4Si
Molecular Weight376.53 g/mol
Exact Mass376.18
IUPAC Namemethyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate
SMILESCCC(C(=O)OC)c1nn(COCC[Si](C)(C)C)c2ccccc2c1=O
InChIInChI=1S/C19H28N2O4Si/c1-6-14(19(23)24-2)17-18(22)15-9-7-8-10-16(15)21(20-17)13-25-11-12-26(3,4)5/h7-10,14H,6,11-13H2,1-5H3
InChIKeyIKEZMKOFWAEVOL-UHFFFAOYSA-N
XLogP3.38
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.53
LogP ≤ 53.38
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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Related Compounds

Ethyl 3-(6-ethyl-1-methyl-4-oxocinnolin-3-yl)propanoate
CID 324296
Methyl 2-[7-fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetate
CID 148734299
2-[7-Fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetic acid
CID 153170042
7-Fluoro-3-(2-hydroxyethyl)-1-(2-trimethylsilylethoxymethyl)cinnolin-4-one
CID 157306987
2-[7-Fluoro-4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]acetaldehyde
CID 161321462
1-Propan-2-yl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
CID 163204513
Methyl 2-[4-oxo-1-propan-2-yl-7-(trifluoromethyl)cinnolin-3-yl]acetate
CID 163218964
Ethyl 2-[1-cyclopropyl-7-(1,1-difluoroethyl)-4-oxocinnolin-3-yl]acetate
CID 163218969
Ethyl 2-[7-(1,1-difluoroethyl)-4-oxo-1-propan-2-ylcinnolin-3-yl]acetate
CID 163218986
1-Cyclopropyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
CID 163219006
Ethyl 2-[7-(1,1-difluoroethyl)-1-ethyl-4-oxocinnolin-3-yl]acetate
CID 163219010
1-Ethyl-7-(trifluoromethyl)-3-[2-tri(propan-2-yl)silyloxyethyl]cinnolin-4-one
CID 163219028

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate?
The IUPAC name of methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate (CID 158723479) is methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate.
What is the SMILES notation for methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate?
The canonical SMILES for methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate is CCC(C(=O)OC)c1nn(COCC[Si](C)(C)C)c2ccccc2c1=O.
What is the InChIKey of methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate?
The InChIKey is IKEZMKOFWAEVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4Si/c1-6-14(19(23)24-2)17-18(22)15-9-7-8-10-16(15)21(20-17)13-25-11-12-26(3,4)5/h7-10,14H,6,11-13H2,1-5H3.
What are the key properties of methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate?
methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate has a molecular weight of 376.53 g/mol, XLogP of 3.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-oxo-1-(2-trimethylsilylethoxymethyl)cinnolin-3-yl]butanoate is sourced from PubChem (CID 158723479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).