[2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate

C16H22N2O6S — CID 9061437

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCOCCNC(=O)COC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
InChIInChI=1S/C16H22N2O6S/c1-23-9-7-17-15(19)11-24-16(20)13-5-6-14-12(10-13)4-3-8-18(14)25(2,21)22/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,17,19)
InChIKeyVTGXYCJCONUROQ-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.32
Rot. Bonds7

About [2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate

[2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate (PubChem CID 9061437) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
PubChem CID9061437
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
SMILESCOCCNC(=O)COC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
InChIInChI=1S/C16H22N2O6S/c1-23-9-7-17-15(19)11-24-16(20)13-5-6-14-12(10-13)4-3-8-18(14)25(2,21)22/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,17,19)
InChIKeyVTGXYCJCONUROQ-UHFFFAOYSA-N
XLogP0.32
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061322
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061468
[2-(2-methoxyethylamino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706555
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783532
[2-(2-methoxyethylamino)-2-oxoethyl] (2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064164
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061608
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061360
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061466
N-(2-aminoethyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide;hydrochloride
CID 119382985
[2-(cyclopentylamino)-2-oxoethyl] 1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 8783498
[2-(3-cyanoanilino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061336
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
CID 40734538

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate (CID 9061437) is [2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate is COCCNC(=O)COC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
The InChIKey is VTGXYCJCONUROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-23-9-7-17-15(19)11-24-16(20)13-5-6-14-12(10-13)4-3-8-18(14)25(2,21)22/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,17,19).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate?
[2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 0.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate is sourced from PubChem (CID 9061437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).