dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate

C23H29N2O5+ — CID 9249474

IUPACdimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)C[NH+]3CCCCC3)c2C)c1
InChIInChI=1S/C23H28N2O5/c1-15-10-20(21(26)14-24-8-6-5-7-9-24)16(2)25(15)19-12-17(22(27)29-3)11-18(13-19)23(28)30-4/h10-13H,5-9,14H2,1-4H3/p+1
InChIKeyXCAZFDZYRZJIDU-UHFFFAOYSA-O
MW413.49 g/mol
LogP1.92
Rot. Bonds6

About dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate

dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate (PubChem CID 9249474) has the molecular formula C23H29N2O5+ and a molecular weight of 413.49 g/mol. Its IUPAC name is dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
PubChem CID9249474
Molecular FormulaC23H29N2O5+
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Namedimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)C[NH+]3CCCCC3)c2C)c1
InChIInChI=1S/C23H28N2O5/c1-15-10-20(21(26)14-24-8-6-5-7-9-24)16(2)25(15)19-12-17(22(27)29-3)11-18(13-19)23(28)30-4/h10-13H,5-9,14H2,1-4H3/p+1
InChIKeyXCAZFDZYRZJIDU-UHFFFAOYSA-O
XLogP1.92
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-[3-[2-(2-ethoxy-2-oxoethyl)sulfanylacetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 30549627
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrrolidin-1-ium-1-ylethanone
CID 9274871
dimethyl 5-[2,5-dimethyl-3-(2-pyrimidin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 18079245
methyl 4-[3-[2-(2,6-dimethylmorpholin-4-ium-4-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3263391
4-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 2683986
dimethyl 5-[2,5-dimethyl-3-(2-pyridin-2-ylsulfanylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 18291646
dimethyl 5-[3-[2-(4,5-dichloro-6-oxopyridazin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 16531577
dimethyl 5-[[2-(azocan-1-ium-1-yl)acetyl]amino]benzene-1,3-dicarboxylate
CID 8583512
dimethyl 5-[2,5-dimethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 2325593
methyl 4-[3-(2-cyanoacetyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 2404763
dimethyl 5-[2,5-dimethyl-3-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 43030354
dimethyl 5-[3-[2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylate
CID 2508873

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate (CID 9249474) is dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)C[NH+]3CCCCC3)c2C)c1.
What is the InChIKey of dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate?
The InChIKey is XCAZFDZYRZJIDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N2O5/c1-15-10-20(21(26)14-24-8-6-5-7-9-24)16(2)25(15)19-12-17(22(27)29-3)11-18(13-19)23(28)30-4/h10-13H,5-9,14H2,1-4H3/p+1.
What are the key properties of dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate has a molecular weight of 413.49 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2,5-dimethyl-3-(2-piperidin-1-ium-1-ylacetyl)pyrrol-1-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 9249474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).