2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium

C20H29N2O5+ — CID 7082644

IUPAC2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H28N2O5/c1-6-21(7-2)10-11-22-18(17(13(3)23)19(24)20(22)25)14-8-9-15(26-4)16(12-14)27-5/h8-9,12,18,24H,6-7,10-11H2,1-5H3/p+1/t18-/m1/s1
InChIKeyUNFQHSBGJPWFLP-GOSISDBHSA-O
MW377.46 g/mol
LogP0.91
Rot. Bonds9

About 2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium

2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium (PubChem CID 7082644) has the molecular formula C20H29N2O5+ and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium
PubChem CID7082644
Molecular FormulaC20H29N2O5+
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Name2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H28N2O5/c1-6-21(7-2)10-11-22-18(17(13(3)23)19(24)20(22)25)14-8-9-15(26-4)16(12-14)27-5/h8-9,12,18,24H,6-7,10-11H2,1-5H3/p+1/t18-/m1/s1
InChIKeyUNFQHSBGJPWFLP-GOSISDBHSA-O
XLogP0.91
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(2-hydroxyethyl)-2H-pyrrol-5-one
CID 778013
3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 3151228
(2S)-3-acetyl-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7082647
(2S)-3-acetyl-2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 1153281
2-[(2R)-3-acetyl-4-hydroxy-5-oxo-2-phenyl-2H-pyrrol-1-yl]ethyl-diethylazanium
CID 6957021
3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 648095
2-[3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]acetonitrile
CID 3157561
3-acetyl-4-hydroxy-1-(2-hydroxyethyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-pyrrol-5-one
CID 3327717
(2R)-3-acetyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 7098587
2-[2-(3,4-dimethoxyphenyl)-3-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]ethyl-diethylazanium
CID 4758494
(2R)-3-acetyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 1153133
3-acetyl-2-(4-tert-butylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 3145976

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium?
The IUPAC name of 2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium (CID 7082644) is 2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium is CC[NH+](CC)CCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium?
The InChIKey is UNFQHSBGJPWFLP-GOSISDBHSA-O. The full InChI is InChI=1S/C20H28N2O5/c1-6-21(7-2)10-11-22-18(17(13(3)23)19(24)20(22)25)14-8-9-15(26-4)16(12-14)27-5/h8-9,12,18,24H,6-7,10-11H2,1-5H3/p+1/t18-/m1/s1.
What are the key properties of 2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium?
2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium has a molecular weight of 377.46 g/mol, XLogP of 0.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-acetyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-diethylazanium is sourced from PubChem (CID 7082644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).