[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate

C25H34N2O6S — CID 35335766

IUPAC[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)OCC(=O)c2cc(C)n(CCc3ccc(OC)cc3)c2C)CC1
InChIInChI=1S/C25H34N2O6S/c1-5-34(30,31)26-13-11-21(12-14-26)25(29)33-17-24(28)23-16-18(2)27(19(23)3)15-10-20-6-8-22(32-4)9-7-20/h6-9,16,21H,5,10-15,17H2,1-4H3
InChIKeyAPCLWDHNEOBFQO-UHFFFAOYSA-N
MW490.62 g/mol
LogP3.14
Rot. Bonds10

About [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate

[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate (PubChem CID 35335766) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
PubChem CID35335766
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Name[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)OCC(=O)c2cc(C)n(CCc3ccc(OC)cc3)c2C)CC1
InChIInChI=1S/C25H34N2O6S/c1-5-34(30,31)26-13-11-21(12-14-26)25(29)33-17-24(28)23-16-18(2)27(19(23)3)15-10-20-6-8-22(32-4)9-7-20/h6-9,16,21H,5,10-15,17H2,1-4H3
InChIKeyAPCLWDHNEOBFQO-UHFFFAOYSA-N
XLogP3.14
TPSA94.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16606998
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55927960
[2-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55999379
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-thiophen-2-ylsulfonylpiperidine-4-carboxylate
CID 2548906
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 7796265
[2-[2,5-dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl] 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55376412
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(benzylcarbamoylamino)acetate
CID 16576106
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 56527285
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38909063
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylpentanoate
CID 41082482
2-[2-(hydroxymethyl)phenoxy]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 78880777
2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]-1-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 9248894

Frequently Asked Questions

What is the IUPAC name of [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate?
The IUPAC name of [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate (CID 35335766) is [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate is CCS(=O)(=O)N1CCC(C(=O)OCC(=O)c2cc(C)n(CCc3ccc(OC)cc3)c2C)CC1.
What is the InChIKey of [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate?
The InChIKey is APCLWDHNEOBFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-5-34(30,31)26-13-11-21(12-14-26)25(29)33-17-24(28)23-16-18(2)27(19(23)3)15-10-20-6-8-22(32-4)9-7-20/h6-9,16,21H,5,10-15,17H2,1-4H3.
What are the key properties of [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate?
[2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate has a molecular weight of 490.62 g/mol, XLogP of 3.14, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-ethylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 35335766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).