[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

C22H24N2O7S — CID 55944835

IUPAC[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)c3ccco3)ccc21
InChIInChI=1S/C22H24N2O7S/c1-32(28,29)24-11-2-5-15-13-16(8-9-17(15)24)19(25)14-31-22(27)18-6-3-10-23(18)21(26)20-7-4-12-30-20/h4,7-9,12-13,18H,2-3,5-6,10-11,14H2,1H3/t18-/m0/s1
InChIKeyPVGRKAJSVUOHCK-SFHVURJKSA-N
MW460.51 g/mol
LogP2.02
Rot. Bonds6

About [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55944835) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55944835
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)c3ccco3)ccc21
InChIInChI=1S/C22H24N2O7S/c1-32(28,29)24-11-2-5-15-13-16(8-9-17(15)24)19(25)14-31-22(27)18-6-3-10-23(18)21(26)20-7-4-12-30-20/h4,7-9,12-13,18H,2-3,5-6,10-11,14H2,1H3/t18-/m0/s1
InChIKeyPVGRKAJSVUOHCK-SFHVURJKSA-N
XLogP2.02
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate with MolForge

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Related Compounds

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] oxane-4-carboxylate
CID 55375047
(2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370726
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate
CID 46810302
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
CID 40734538
3-[(2S)-1-(furan-2-carbonyl)pyrrolidine-2-carbonyl]oxypropyl (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944214
1-O-methyl 2-O-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506413
[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944841
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944359
1-(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355681
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944738
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55365854
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)propanoate
CID 55927092

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (CID 55944835) is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)[C@@H]3CCCN3C(=O)c3ccco3)ccc21.
What is the InChIKey of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is PVGRKAJSVUOHCK-SFHVURJKSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-32(28,29)24-11-2-5-15-13-16(8-9-17(15)24)19(25)14-31-22(27)18-6-3-10-23(18)21(26)20-7-4-12-30-20/h4,7-9,12-13,18H,2-3,5-6,10-11,14H2,1H3/t18-/m0/s1.
What are the key properties of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55944835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).