3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium

C18H25N2O4+ — CID 7106199

IUPAC3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESCOc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+](C)C)c1
InChIInChI=1S/C18H24N2O4/c1-12(21)15-16(13-7-5-8-14(11-13)24-4)20(18(23)17(15)22)10-6-9-19(2)3/h5,7-8,11,16,22H,6,9-10H2,1-4H3/p+1/t16-/m0/s1
InChIKeyFIXKZTQCWYMGBW-INIZCTEOSA-O
MW333.41 g/mol
LogP0.51
Rot. Bonds7

About 3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium

3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium (PubChem CID 7106199) has the molecular formula C18H25N2O4+ and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
PubChem CID7106199
Molecular FormulaC18H25N2O4+
Molecular Weight333.41 g/mol
Exact Mass333.18
IUPAC Name3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESCOc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+](C)C)c1
InChIInChI=1S/C18H24N2O4/c1-12(21)15-16(13-7-5-8-14(11-13)24-4)20(18(23)17(15)22)10-6-9-19(2)3/h5,7-8,11,16,22H,6,9-10H2,1-4H3/p+1/t16-/m0/s1
InChIKeyFIXKZTQCWYMGBW-INIZCTEOSA-O
XLogP0.51
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium with MolForge

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Related Compounds

3-[3-acetyl-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 3584977
3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7371734
3-[3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 3140879
(2S)-3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 839047
2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 673040
(2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 7306596
3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 3149595
methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate
CID 787706
2-[(2S)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7368264
(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 1255776
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 568033
(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 1092492

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium (CID 7106199) is 3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium is COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+](C)C)c1.
What is the InChIKey of 3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The InChIKey is FIXKZTQCWYMGBW-INIZCTEOSA-O. The full InChI is InChI=1S/C18H24N2O4/c1-12(21)15-16(13-7-5-8-14(11-13)24-4)20(18(23)17(15)22)10-6-9-19(2)3/h5,7-8,11,16,22H,6,9-10H2,1-4H3/p+1/t16-/m0/s1.
What are the key properties of 3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium has a molecular weight of 333.41 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7106199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).