methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

C20H22N4O8S — CID 55665085

IUPACmethyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)c1
InChIInChI=1S/C20H22N4O8S/c1-21(2)33(30,31)15-6-7-16-13(9-15)5-4-8-23(16)18(25)12-22-11-14(20(27)32-3)10-17(19(22)26)24(28)29/h6-7,9-11H,4-5,8,12H2,1-3H3
InChIKeySTLMCFPTRGVIAX-UHFFFAOYSA-N
MW478.48 g/mol
LogP0.77
Rot. Bonds6

About methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate

methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (PubChem CID 55665085) has the molecular formula C20H22N4O8S and a molecular weight of 478.48 g/mol. Its IUPAC name is methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
PubChem CID55665085
Molecular FormulaC20H22N4O8S
Molecular Weight478.48 g/mol
Exact Mass478.12
IUPAC Namemethyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)c1
InChIInChI=1S/C20H22N4O8S/c1-21(2)33(30,31)15-6-7-16-13(9-15)5-4-8-23(16)18(25)12-22-11-14(20(27)32-3)10-17(19(22)26)24(28)29/h6-7,9-11H,4-5,8,12H2,1-3H3
InChIKeySTLMCFPTRGVIAX-UHFFFAOYSA-N
XLogP0.77
TPSA149.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate with MolForge

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Related Compounds

methyl 1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667375
methyl 3-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethoxy]benzoate
CID 55448230
methyl 1-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667500
methyl 1-[2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55665219
1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 24561320
methyl 1-[[5-(dimethylsulfamoyl)-1-propylbenzimidazol-2-yl]methyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667587
1-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 24682263
N,N-dimethyl-1-(2-phenoxyacetyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17442791
1-[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 24528092
methyl 1-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate
CID 55667724
1-[2-[3-(diethylamino)pyrrolidin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 166216813
1-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetyl]-N,N-dimethyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 31000690

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate (CID 55665085) is methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(=O)n(CC(=O)N2CCCc3cc(S(=O)(=O)N(C)C)ccc32)c1.
What is the InChIKey of methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
The InChIKey is STLMCFPTRGVIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O8S/c1-21(2)33(30,31)15-6-7-16-13(9-15)5-4-8-23(16)18(25)12-22-11-14(20(27)32-3)10-17(19(22)26)24(28)29/h6-7,9-11H,4-5,8,12H2,1-3H3.
What are the key properties of methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate?
methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate has a molecular weight of 478.48 g/mol, XLogP of 0.77, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[6-(dimethylsulfamoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]-5-nitro-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 55665085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).