2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium

C21H25N2O6+ — CID 7368335

IUPAC2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1OC
InChIInChI=1S/C21H24N2O6/c1-22(2)10-11-23-17(13-7-5-8-15(27-3)20(13)28-4)16(19(25)21(23)26)18(24)14-9-6-12-29-14/h5-9,12,17,25H,10-11H2,1-4H3/p+1/t17-/m0/s1
InChIKeyMWTGHGXXOATNGX-KRWDZBQOSA-O
MW401.44 g/mol
LogP1.02
Rot. Bonds8

About 2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium

2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium (PubChem CID 7368335) has the molecular formula C21H25N2O6+ and a molecular weight of 401.44 g/mol. Its IUPAC name is 2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
PubChem CID7368335
Molecular FormulaC21H25N2O6+
Molecular Weight401.44 g/mol
Exact Mass401.17
IUPAC Name2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
SMILESCOc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1OC
InChIInChI=1S/C21H24N2O6/c1-22(2)10-11-23-17(13-7-5-8-15(27-3)20(13)28-4)16(19(25)21(23)26)18(24)14-9-6-12-29-14/h5-9,12,17,25H,10-11H2,1-4H3/p+1/t17-/m0/s1
InChIKeyMWTGHGXXOATNGX-KRWDZBQOSA-O
XLogP1.02
TPSA93.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 1323791
3-(furan-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 46949084
2-[3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 4242982
3-(furan-2-carbonyl)-4-hydroxy-2-(2-methoxyphenyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108614627
3-(furan-2-carbonyl)-4-hydroxy-2-naphthalen-1-yl-1-propyl-2H-pyrrol-5-one
CID 108637537
3-(furan-2-carbonyl)-4-hydroxy-1-(2-methoxyethyl)-2-(2-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108620962
2-(2,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3339500
3-(furan-2-carbonyl)-4-hydroxy-2-(2-propan-2-yloxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108621136
2-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 4244716
1-benzyl-3-(furan-2-carbonyl)-4-hydroxy-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 3152749
(2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 1323097
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-2H-pyrrol-5-one
CID 3154115

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The IUPAC name of 2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium (CID 7368335) is 2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium is COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CC[NH+](C)C)c1OC.
What is the InChIKey of 2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
The InChIKey is MWTGHGXXOATNGX-KRWDZBQOSA-O. The full InChI is InChI=1S/C21H24N2O6/c1-22(2)10-11-23-17(13-7-5-8-15(27-3)20(13)28-4)16(19(25)21(23)26)18(24)14-9-6-12-29-14/h5-9,12,17,25H,10-11H2,1-4H3/p+1/t17-/m0/s1.
What are the key properties of 2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium?
2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium has a molecular weight of 401.44 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7368335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).