1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate

C19H23NO4Si — CID 134954251

IUPAC1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate
SMILESCCOC(=O)N1c2ccc(C(=O)OC)cc2C=C[C@H]1C#C[Si](C)(C)C
InChIInChI=1S/C19H23NO4Si/c1-6-24-19(22)20-16(11-12-25(3,4)5)9-7-14-13-15(18(21)23-2)8-10-17(14)20/h7-10,13,16H,6H2,1-5H3/t16-/m0/s1
InChIKeyNEZYXMIFVSIZIQ-INIZCTEOSA-N
MW357.48 g/mol
LogP3.71
Rot. Bonds2

About 1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate

1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate (PubChem CID 134954251) has the molecular formula C19H23NO4Si and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate
PubChem CID134954251
Molecular FormulaC19H23NO4Si
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Name1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate
SMILESCCOC(=O)N1c2ccc(C(=O)OC)cc2C=C[C@H]1C#C[Si](C)(C)C
InChIInChI=1S/C19H23NO4Si/c1-6-24-19(22)20-16(11-12-25(3,4)5)9-7-14-13-15(18(21)23-2)8-10-17(14)20/h7-10,13,16H,6H2,1-5H3/t16-/m0/s1
InChIKeyNEZYXMIFVSIZIQ-INIZCTEOSA-N
XLogP3.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-6-methyl-2-(4-phenylbut-1-ynyl)-2H-quinoline-1-carboxylate
CID 122452558
ethyl 1-methyl-2H-quinoline-6-carboxylate
CID 57350988
ethyl (2R)-6-methyl-2-(4-methylphenyl)-2H-quinoline-1-carboxylate
CID 102220944
ethyl 2-hydroxy-2H-quinoline-1-carboxylate
CID 19849647
methyl (3Z)-1-acetyl-3-(1-ethoxypropylidene)-2-oxoindole-5-carboxylate
CID 139915806
ethyl 2-methyl-1-(4-methylphenyl)sulfonyl-2H-quinoline-6-carboxylate
CID 54598283
ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate
CID 118096619
methyl 4-(3-trimethylsilylprop-2-ynoyl)benzoate
CID 165344441
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
methyl (5S,6S)-5-hydroxy-6-methoxy-5,6-dihydronaphthalene-2-carboxylate
CID 71740035

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate?
The IUPAC name of 1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate (CID 134954251) is 1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate?
The canonical SMILES for 1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate is CCOC(=O)N1c2ccc(C(=O)OC)cc2C=C[C@H]1C#C[Si](C)(C)C.
What is the InChIKey of 1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate?
The InChIKey is NEZYXMIFVSIZIQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23NO4Si/c1-6-24-19(22)20-16(11-12-25(3,4)5)9-7-14-13-15(18(21)23-2)8-10-17(14)20/h7-10,13,16H,6H2,1-5H3/t16-/m0/s1.
What are the key properties of 1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate?
1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate has a molecular weight of 357.48 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-methyl (2S)-2-(2-trimethylsilylethynyl)-2H-quinoline-1,6-dicarboxylate is sourced from PubChem (CID 134954251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).