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

C23H17N3O5 — CID 1122834

IUPAC(5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C23H17N3O5/c27-21(17-6-2-1-3-7-17)19-20(16-8-10-18(11-9-16)26(30)31)25(23(29)22(19)28)14-15-5-4-12-24-13-15/h1-13,20,27H,14H2/t20-/m0/s1
InChIKeyNQJYHQBWUXYUAH-FQEVSTJZSA-N
MW415.41 g/mol
LogP3.61
Rot. Bonds5

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

(5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 1122834) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is (5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
PubChem CID1122834
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name(5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccccc1
InChIInChI=1S/C23H17N3O5/c27-21(17-6-2-1-3-7-17)19-20(16-8-10-18(11-9-16)26(30)31)25(23(29)22(19)28)14-15-5-4-12-24-13-15/h1-13,20,27H,14H2/t20-/m0/s1
InChIKeyNQJYHQBWUXYUAH-FQEVSTJZSA-N
XLogP3.61
TPSA113.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 53.61
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-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

4-[hydroxy(pyridin-4-yl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3475593
4-[hydroxy(phenyl)methylidene]-5-(3-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2879536
(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6288253
4-[(3-ethoxyphenyl)-hydroxymethylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 3299881
(4Z)-4-[hydroxy(phenyl)methylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6050720
4-[hydroxy(phenyl)methylidene]-5-(4-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 2879305
(4E)-5-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 5345532
(4E)-4-[hydroxy(pyridin-4-yl)methylidene]-5-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6199482
(4E,5S)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 98320181
(5R)-5-(4-tert-butylphenyl)-4-[hydroxy(phenyl)methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 1334822
(4E)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6297321
(4Z)-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
CID 6064084

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 1122834) is (5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C1=C(O)c1ccccc1.
What is the InChIKey of (5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
The InChIKey is NQJYHQBWUXYUAH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H17N3O5/c27-21(17-6-2-1-3-7-17)19-20(16-8-10-18(11-9-16)26(30)31)25(23(29)22(19)28)14-15-5-4-12-24-13-15/h1-13,20,27H,14H2/t20-/m0/s1.
What are the key properties of (5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?
(5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 415.41 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1122834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).