1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C22H28N2O4 — CID 8853924

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)c2[nH]c(C)c(C(C)=O)c2C)c(OC)c1
InChIInChI=1S/C22H28N2O4/c1-13-21(15(3)25)14(2)23-22(13)19(26)12-24-10-6-7-18(24)17-9-8-16(27-4)11-20(17)28-5/h8-9,11,18,23H,6-7,10,12H2,1-5H3/t18-/m0/s1
InChIKeyUZUIAAMGJQIDMF-SFHVURJKSA-N
MW384.48 g/mol
LogP3.87
Rot. Bonds7

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 8853924) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
PubChem CID8853924
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
SMILESCOc1ccc([C@@H]2CCCN2CC(=O)c2[nH]c(C)c(C(C)=O)c2C)c(OC)c1
InChIInChI=1S/C22H28N2O4/c1-13-21(15(3)25)14(2)23-22(13)19(26)12-24-10-6-7-18(24)17-9-8-16(27-4)11-20(17)28-5/h8-9,11,18,23H,6-7,10,12H2,1-5H3/t18-/m0/s1
InChIKeyUZUIAAMGJQIDMF-SFHVURJKSA-N
XLogP3.87
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 17411704
methyl 2,4-dimethyl-5-[2-(2-phenylpyrrolidin-1-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 18137779
methyl 2,4-dimethyl-5-[2-[(2S)-2-phenylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 41456256
1-[5-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 42895108
methyl N-[2-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]carbamate
CID 8856176
methyl 2,4-dimethyl-5-[2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 9446221
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
ethyl 4-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]acetyl]piperazine-1-carboxylate
CID 46613529
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8835105
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 98701473
methyl 5-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42925922

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 8853924) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is COc1ccc([C@@H]2CCCN2CC(=O)c2[nH]c(C)c(C(C)=O)c2C)c(OC)c1.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is UZUIAAMGJQIDMF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-13-21(15(3)25)14(2)23-22(13)19(26)12-24-10-6-7-18(24)17-9-8-16(27-4)11-20(17)28-5/h8-9,11,18,23H,6-7,10,12H2,1-5H3/t18-/m0/s1.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 384.48 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 8853924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).