3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium

C22H27N2O5+ — CID 7371734

IUPAC3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1
InChIInChI=1S/C22H26N2O5/c1-14-9-10-17(29-14)20(25)18-19(15-7-5-8-16(13-15)28-4)24(22(27)21(18)26)12-6-11-23(2)3/h5,7-10,13,19,26H,6,11-12H2,1-4H3/p+1/t19-/m1/s1
InChIKeyHQCCQAYOUQUWSA-LJQANCHMSA-O
MW399.47 g/mol
LogP1.71
Rot. Bonds8

About 3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium

3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium (PubChem CID 7371734) has the molecular formula C22H27N2O5+ and a molecular weight of 399.47 g/mol. Its IUPAC name is 3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
PubChem CID7371734
Molecular FormulaC22H27N2O5+
Molecular Weight399.47 g/mol
Exact Mass399.19
IUPAC Name3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
SMILESCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1
InChIInChI=1S/C22H26N2O5/c1-14-9-10-17(29-14)20(25)18-19(15-7-5-8-16(13-15)28-4)24(22(27)21(18)26)12-6-11-23(2)3/h5,7-10,13,19,26H,6,11-12H2,1-4H3/p+1/t19-/m1/s1
InChIKeyHQCCQAYOUQUWSA-LJQANCHMSA-O
XLogP1.71
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7368264
3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7106199
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 2917566
(2R)-4-hydroxy-2-(3-hydroxyphenyl)-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 6998221
(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
CID 27305292
2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3421860
4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one;hydrochloride
CID 163330386
4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 2917712
(2S)-2-(3-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7394963
(2R)-2-(3-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7394964
(2R)-1-[3-(dibutylamino)propyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 27305570
(2R)-1-[2-(dimethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7274659

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium (CID 7371734) is 3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium is COc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCC[NH+](C)C)c1.
What is the InChIKey of 3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
The InChIKey is HQCCQAYOUQUWSA-LJQANCHMSA-O. The full InChI is InChI=1S/C22H26N2O5/c1-14-9-10-17(29-14)20(25)18-19(15-7-5-8-16(13-15)28-4)24(22(27)21(18)26)12-6-11-23(2)3/h5,7-10,13,19,26H,6,11-12H2,1-4H3/p+1/t19-/m1/s1.
What are the key properties of 3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium?
3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium has a molecular weight of 399.47 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 7371734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).