3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

C21H28N2O6 — CID 75792641

IUPAC3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCCC2)cc(OC)c1OC
InChIInChI=1S/C21H28N2O6/c1-13(24)17-18(14-11-15(27-2)20(29-4)16(12-14)28-3)23(21(26)19(17)25)10-9-22-7-5-6-8-22/h11-12,18,25H,5-10H2,1-4H3
InChIKeyMYENNNXSDDYNAJ-UHFFFAOYSA-N
MW404.46 g/mol
LogP2.09
Rot. Bonds8

About 3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 75792641) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
PubChem CID75792641
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCCC2)cc(OC)c1OC
InChIInChI=1S/C21H28N2O6/c1-13(24)17-18(14-11-15(27-2)20(29-4)16(12-14)28-3)23(21(26)19(17)25)10-9-22-7-5-6-8-22/h11-12,18,25H,5-10H2,1-4H3
InChIKeyMYENNNXSDDYNAJ-UHFFFAOYSA-N
XLogP2.09
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4-Pentan-3-ylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 1131674
(4E)-5-(3,4-dimethoxyphenyl)-4-(1-hydroxyethylidene)-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 652689
4-acetyl-1-[2-(diethylamino)ethyl]-5-(3,4-dimethoxyphenyl)-3-hydroxy-1,5-dihydro-2H-pyrrol-2-one
CID 660301
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-1-[(3R)-3-methyl-4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 10788941
N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 46878008
3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 653922
2H-Pyrrol-2-one, 1,5-dihydro-3-(4-(dodecyloxy)phenyl)-4-hydroxy-1-((3,4,5-trimethoxyphenyl)methyl)-
CID 54677715
3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 660503
3-acetyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-1-methyl-2H-pyrrol-5-one
CID 2868052
N-[(1-ethyl-2-pyrrolidinyl)methyl]-3,4,5-trimethoxybenzamide
CID 2870046
4-Acetyl-1-(2-dimethylamino-ethyl)-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-1,5-dihydro-pyrrol-2-one
CID 2881831
4-Acetyl-3-hydroxy-5-(4-hydroxy-3-methoxy-phenyl)-1-(2-morpholin-4-yl-ethyl)-1,5-dihydro-pyrrol-2-one
CID 3140928

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 75792641) is 3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(C)=O)=C(O)C(=O)N2CCN2CCCC2)cc(OC)c1OC.
What is the InChIKey of 3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is MYENNNXSDDYNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-13(24)17-18(14-11-15(27-2)20(29-4)16(12-14)28-3)23(21(26)19(17)25)10-9-22-7-5-6-8-22/h11-12,18,25H,5-10H2,1-4H3.
What are the key properties of 3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 404.46 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 75792641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).