(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one

C21H29N2O6+ — CID 6969602

IUPAC(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
SMILESCOc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C21H28N2O6/c1-14(24)18-19(16-13-15(27-2)5-6-17(16)28-3)23(21(26)20(18)25)8-4-7-22-9-11-29-12-10-22/h5-6,13,19,25H,4,7-12H2,1-3H3/p+1/t19-/m1/s1
InChIKeyCOLABTZCDBUMIO-LJQANCHMSA-O
MW405.47 g/mol
LogP0.29
Rot. Bonds8

About (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one

(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one (PubChem CID 6969602) has the molecular formula C21H29N2O6+ and a molecular weight of 405.47 g/mol. Its IUPAC name is (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
PubChem CID6969602
Molecular FormulaC21H29N2O6+
Molecular Weight405.47 g/mol
Exact Mass405.20
IUPAC Name(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
SMILESCOc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1
InChIInChI=1S/C21H28N2O6/c1-14(24)18-19(16-13-15(27-2)5-6-17(16)28-3)23(21(26)20(18)25)8-4-7-22-9-11-29-12-10-22/h5-6,13,19,25H,4,7-12H2,1-3H3/p+1/t19-/m1/s1
InChIKeyCOLABTZCDBUMIO-LJQANCHMSA-O
XLogP0.29
TPSA89.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
CID 3586144
(2R)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
CID 6969615
3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate
CID 3944046
(2S)-3-acetyl-1-butyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 7008302
(2R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 6971534
(2R)-2-(2,5-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 1333120
4-(4-methoxy-2-methylbenzoyl)-5-(2-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757666
5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolidine-2,3-dione
CID 4757046
(2S)-2-(2,5-dimethoxyphenyl)-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 28746976
4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenolate
CID 3392055
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 1112595
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-methylphenyl)-2H-pyrrol-5-one
CID 7408970

Frequently Asked Questions

What is the IUPAC name of (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one (CID 6969602) is (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one is COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c1.
What is the InChIKey of (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one?
The InChIKey is COLABTZCDBUMIO-LJQANCHMSA-O. The full InChI is InChI=1S/C21H28N2O6/c1-14(24)18-19(16-13-15(27-2)5-6-17(16)28-3)23(21(26)20(18)25)8-4-7-22-9-11-29-12-10-22/h5-6,13,19,25H,4,7-12H2,1-3H3/p+1/t19-/m1/s1.
What are the key properties of (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one?
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one has a molecular weight of 405.47 g/mol, XLogP of 0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 6969602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).