ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate

C24H30N2O3 — CID 157467876

IUPACethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccc(CC(=O)c2cc(C)c[nH]2)c(C2=CCC(C)(C)CC2)n1
InChIInChI=1S/C24H30N2O3/c1-5-29-22(28)14-19-7-6-18(13-21(27)20-12-16(2)15-25-20)23(26-19)17-8-10-24(3,4)11-9-17/h6-8,12,15,25H,5,9-11,13-14H2,1-4H3
InChIKeyDOCUWALEWRNQIM-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.84
Rot. Bonds7

About ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate

ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate (PubChem CID 157467876) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate
PubChem CID157467876
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Nameethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ccc(CC(=O)c2cc(C)c[nH]2)c(C2=CCC(C)(C)CC2)n1
InChIInChI=1S/C24H30N2O3/c1-5-29-22(28)14-19-7-6-18(13-21(27)20-12-16(2)15-25-20)23(26-19)17-8-10-24(3,4)11-9-17/h6-8,12,15,25H,5,9-11,13-14H2,1-4H3
InChIKeyDOCUWALEWRNQIM-UHFFFAOYSA-N
XLogP4.84
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate with MolForge

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Related Compounds

ethyl 2-[5-amino-6-(4,4-dimethylcyclohexen-1-yl)-2-pyridinyl]acetate
CID 58994431
ethyl 2-[4-[2-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]propan-2-yl]piperazin-1-yl]acetate
CID 157291860
[3-[4-(4,4-dimethylcyclohexen-1-yl)phenyl]phenyl]methyl propanoate
CID 175721058
2-[2-[6-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)-3-pyridinyl]acetyl]-1H-imidazole-5-carbonitrile
CID 147924981
ethyl 2-[6-[(4-methylphenyl)methylsulfanyl]-2-pyridinyl]acetate
CID 71242758
ethyl 2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 81273605
ethyl 3-[(6R)-6-[3-chloro-4-(4,4-dimethylcyclohexen-1-yl)phenyl]-6-methyl-2-oxo-5-propan-2-yl-1H-pyrimidin-3-yl]propanoate
CID 121454413
ethyl 2-[6-(aminomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134669121
ethyl 2-(6-bromo-5-fluoro-2-pyridinyl)acetate
CID 133098158
ethyl 2-(5-bromo-6-fluoro-2-pyridinyl)acetate
CID 133098162
(4-methylphenyl)methyl 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55328053
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,3-dimethyl-1,3-oxazolidin-2-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 159976909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate (CID 157467876) is ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate is CCOC(=O)Cc1ccc(CC(=O)c2cc(C)c[nH]2)c(C2=CCC(C)(C)CC2)n1.
What is the InChIKey of ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate?
The InChIKey is DOCUWALEWRNQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-5-29-22(28)14-19-7-6-18(13-21(27)20-12-16(2)15-25-20)23(26-19)17-8-10-24(3,4)11-9-17/h6-8,12,15,25H,5,9-11,13-14H2,1-4H3.
What are the key properties of ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate?
ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate has a molecular weight of 394.52 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(4,4-dimethylcyclohexen-1-yl)-5-[2-(4-methyl-1H-pyrrol-2-yl)-2-oxoethyl]-2-pyridinyl]acetate is sourced from PubChem (CID 157467876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).