ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate

C23H32N4O5S — CID 46365405

IUPACethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)c(C)n(CC)c1C
InChIInChI=1S/C23H32N4O5S/c1-5-27-16(3)20(23(29)32-6-2)21(17(27)4)33(30,31)26-12-8-10-19(15-26)22(28)25-14-18-9-7-11-24-13-18/h7,9,11,13,19H,5-6,8,10,12,14-15H2,1-4H3,(H,25,28)
InChIKeyAAPMDFGJIQQJGD-UHFFFAOYSA-N
MW476.60 g/mol
LogP2.41
Rot. Bonds8

About ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate

ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate (PubChem CID 46365405) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
PubChem CID46365405
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Nameethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)c(C)n(CC)c1C
InChIInChI=1S/C23H32N4O5S/c1-5-27-16(3)20(23(29)32-6-2)21(17(27)4)33(30,31)26-12-8-10-19(15-26)22(28)25-14-18-9-7-11-24-13-18/h7,9,11,13,19H,5-6,8,10,12,14-15H2,1-4H3,(H,25,28)
InChIKeyAAPMDFGJIQQJGD-UHFFFAOYSA-N
XLogP2.41
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[3-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 46365415
(3R)-N-(pyridin-3-ylmethyl)-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 7379275
ethyl 1-ethyl-2,5-dimethyl-4-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92502500
ethyl 1-ethyl-2,5-dimethyl-4-[(3R)-3-[(6-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92731160
ethyl 1-ethyl-2,5-dimethyl-4-[3-[(6-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 46365407
ethyl 4-[(3S)-3-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502458
ethyl 4-[3-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 22586094
ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 53007373
ethyl 1-ethyl-4-[3-[(3-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
CID 22586085
ethyl 1-ethyl-4-[(3S)-3-[(4-methoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502442
ethyl 1,2,5-trimethyl-4-[(3S)-3-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 92731119
1-(4-ethoxy-3-methylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 3162887

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate (CID 46365405) is ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCCC(C(=O)NCc3cccnc3)C2)c(C)n(CC)c1C.
What is the InChIKey of ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
The InChIKey is AAPMDFGJIQQJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-5-27-16(3)20(23(29)32-6-2)21(17(27)4)33(30,31)26-12-8-10-19(15-26)22(28)25-14-18-9-7-11-24-13-18/h7,9,11,13,19H,5-6,8,10,12,14-15H2,1-4H3,(H,25,28).
What are the key properties of ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate?
ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2,5-dimethyl-4-[3-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate is sourced from PubChem (CID 46365405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).