(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione

C19H18N2O5 — CID 1072336

IUPAC(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(C)[C@H]2c2cccnc2)cc1OC
InChIInChI=1S/C19H18N2O5/c1-21-16(12-5-4-8-20-10-12)15(18(23)19(21)24)17(22)11-6-7-13(25-2)14(9-11)26-3/h4-10,16,22H,1-3H3/t16-/m0/s1
InChIKeyWBBIQDMRGADXSI-INIZCTEOSA-N
MW354.36 g/mol
LogP2.15
Rot. Bonds4

About (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione

(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 1072336) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID1072336
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCOc1ccc(C(O)=C2C(=O)C(=O)N(C)[C@H]2c2cccnc2)cc1OC
InChIInChI=1S/C19H18N2O5/c1-21-16(12-5-4-8-20-10-12)15(18(23)19(21)24)17(22)11-6-7-13(25-2)14(9-11)26-3/h4-10,16,22H,1-3H3/t16-/m0/s1
InChIKeyWBBIQDMRGADXSI-INIZCTEOSA-N
XLogP2.15
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione 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

(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629728
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1332653
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-propan-2-yloxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108628686
(5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(2-morpholin-4-ylethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1236743
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630760
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-morpholin-4-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 6305756
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631466
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-propyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631433
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(2-methoxyethyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 98479518
(4Z)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-(2-methoxyphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108630080
methyl 4-[(2S)-3-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-4,5-dioxopyrrolidin-2-yl]benzoate
CID 1072328
(4E)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-5-pyridin-3-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,3-dione
CID 108692665

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 1072336) is (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione is COc1ccc(C(O)=C2C(=O)C(=O)N(C)[C@H]2c2cccnc2)cc1OC.
What is the InChIKey of (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is WBBIQDMRGADXSI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-21-16(12-5-4-8-20-10-12)15(18(23)19(21)24)17(22)11-6-7-13(25-2)14(9-11)26-3/h4-10,16,22H,1-3H3/t16-/m0/s1.
What are the key properties of (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione?
(5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 354.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-methyl-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 1072336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).