ethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate

C26H28N2O3 — CID 59917784

IUPACethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate
SMILESCCOC(=O)COc1ccc(-c2cccc(-n3c(C)ccc3C)n2)c2c1C1CCC2C1
InChIInChI=1S/C26H28N2O3/c1-4-30-24(29)15-31-22-13-12-20(25-18-10-11-19(14-18)26(22)25)21-6-5-7-23(27-21)28-16(2)8-9-17(28)3/h5-9,12-13,18-19H,4,10-11,14-15H2,1-3H3
InChIKeyKJBWFEZSKLRHCC-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.46
Rot. Bonds6

About ethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate

ethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate (PubChem CID 59917784) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate
PubChem CID59917784
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Nameethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate
SMILESCCOC(=O)COc1ccc(-c2cccc(-n3c(C)ccc3C)n2)c2c1C1CCC2C1
InChIInChI=1S/C26H28N2O3/c1-4-30-24(29)15-31-22-13-12-20(25-18-10-11-19(14-18)26(22)25)21-6-5-7-23(27-21)28-16(2)8-9-17(28)3/h5-9,12-13,18-19H,4,10-11,14-15H2,1-3H3
InChIKeyKJBWFEZSKLRHCC-UHFFFAOYSA-N
XLogP5.46
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate with MolForge

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Related Compounds

ethyl 4-[4-(6-cyclopentyl-2-pyridinyl)-2,3-difluorophenoxy]butanoate
CID 121394698
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CID 12985928
6-ethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene-3-carboxamide
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ethyl 2-[[2-(ethylaminomethyl)-6-methyl-3-pyridinyl]oxy]acetate
CID 79151521
3-ethoxytricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 59167729
ethyl 2-[2-(3,5-dimethylpyrazol-1-yl)quinolin-8-yl]oxyacetate
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CID 11688175
ethyl 2-[3-(2-ethoxy-2-oxoethoxy)-2-methyl-4-(3-methylphenyl)phenoxy]acetate
CID 175709429
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CID 58485016

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate?
The IUPAC name of ethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate (CID 59917784) is ethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate?
The canonical SMILES for ethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate is CCOC(=O)COc1ccc(-c2cccc(-n3c(C)ccc3C)n2)c2c1C1CCC2C1.
What is the InChIKey of ethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate?
The InChIKey is KJBWFEZSKLRHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-4-30-24(29)15-31-22-13-12-20(25-18-10-11-19(14-18)26(22)25)21-6-5-7-23(27-21)28-16(2)8-9-17(28)3/h5-9,12-13,18-19H,4,10-11,14-15H2,1-3H3.
What are the key properties of ethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate?
ethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate has a molecular weight of 416.52 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]oxy]acetate is sourced from PubChem (CID 59917784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).