(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C23H22N4O3 — CID 7182567

IUPAC(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C23H22N4O3/c1-16-5-7-17(8-6-16)21(28)19-20(18-4-2-9-24-14-18)27(23(30)22(19)29)12-3-11-26-13-10-25-15-26/h2,4-10,13-15,20,28H,3,11-12H2,1H3/b21-19+/t20-/m1/s1
InChIKeyMRRYMIIIVVBQDJ-YDJIHCHBSA-N
MW402.45 g/mol
LogP3.10
Rot. Bonds6

About (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 7182567) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID7182567
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1
InChIInChI=1S/C23H22N4O3/c1-16-5-7-17(8-6-16)21(28)19-20(18-4-2-9-24-14-18)27(23(30)22(19)29)12-3-11-26-13-10-25-15-26/h2,4-10,13-15,20,28H,3,11-12H2,1H3/b21-19+/t20-/m1/s1
InChIKeyMRRYMIIIVVBQDJ-YDJIHCHBSA-N
XLogP3.10
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.10
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 (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-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

(4E,5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 5447605
(4Z)-1-butyl-4-[hydroxy-(4-methylphenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108631359
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 1125614
4-[(4-bromophenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 2908340
(5S)-4-[hydroxy-(4-prop-2-enoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40846399
(5S)-4-[hydroxy(phenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-phenylpyrrolidine-2,3-dione
CID 1155695
(4E,5S)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 5447682
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-propoxyphenyl)pyrrolidine-2,3-dione
CID 98377210
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-methoxypropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 97037349
(5S)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 1082508
(4E)-5-(4-ethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
CID 6279788
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40830937

Frequently Asked Questions

What is the IUPAC name of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 7182567) is (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1.
What is the InChIKey of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is MRRYMIIIVVBQDJ-YDJIHCHBSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-16-5-7-17(8-6-16)21(28)19-20(18-4-2-9-24-14-18)27(23(30)22(19)29)12-3-11-26-13-10-25-15-26/h2,4-10,13-15,20,28H,3,11-12H2,1H3/b21-19+/t20-/m1/s1.
What are the key properties of (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 402.45 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5R)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(3-imidazol-1-ylpropyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 7182567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).