(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C25H22N2O5 — CID 41043361

IUPAC(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C25H22N2O5/c1-31-18-10-11-20(32-2)19(13-18)22-21(23(28)17-8-4-3-5-9-17)24(29)25(30)27(22)15-16-7-6-12-26-14-16/h3-14,22,28H,15H2,1-2H3/t22-/m0/s1
InChIKeyGWSRKDBLDLIWTQ-QFIPXVFZSA-N
MW430.46 g/mol
LogP3.72
Rot. Bonds6

About (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 41043361) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID41043361
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Name(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESCOc1ccc(OC)c([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C25H22N2O5/c1-31-18-10-11-20(32-2)19(13-18)22-21(23(28)17-8-4-3-5-9-17)24(29)25(30)27(22)15-16-7-6-12-26-14-16/h3-14,22,28H,15H2,1-2H3/t22-/m0/s1
InChIKeyGWSRKDBLDLIWTQ-QFIPXVFZSA-N
XLogP3.72
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 53.72
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)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-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

(4E,5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448858
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1168590
(5R)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1122827
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1161974
(4E)-4-[hydroxy-(6-methoxynaphthalen-2-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 18828341
4-[hydroxy(pyridin-4-yl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3942023
(5R)-5-(2,4-dimethoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1168610
(5S)-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1162010
5-(2,3-dimethoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3803189
(4E,5R)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98325367
(4E)-4-[(4-fluorophenyl)-hydroxymethylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5293058
(4E,5R)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5448867

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 41043361) is (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1ccc(OC)c([C@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is GWSRKDBLDLIWTQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-31-18-10-11-20(32-2)19(13-18)22-21(23(28)17-8-4-3-5-9-17)24(29)25(30)27(22)15-16-7-6-12-26-14-16/h3-14,22,28H,15H2,1-2H3/t22-/m0/s1.
What are the key properties of (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 430.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(2,5-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41043361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).