(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

C27H24N4O5 — CID 108672964

IUPAC(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(N3CCCCC3)cc2)C(c2cccnc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H24N4O5/c32-25(18-6-8-22(9-7-18)31(35)36)23-24(19-5-4-14-28-17-19)30(27(34)26(23)33)21-12-10-20(11-13-21)29-15-2-1-3-16-29/h4-14,17,24,32H,1-3,15-16H2/b25-23-
InChIKeyJYAJKILJQCOWQA-BZZOAKBMSA-N
MW484.51 g/mol
LogP4.61
Rot. Bonds5

About (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108672964) has the molecular formula C27H24N4O5 and a molecular weight of 484.51 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108672964
Molecular FormulaC27H24N4O5
Molecular Weight484.51 g/mol
Exact Mass484.17
IUPAC Name(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESO=C1C(=O)N(c2ccc(N3CCCCC3)cc2)C(c2cccnc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H24N4O5/c32-25(18-6-8-22(9-7-18)31(35)36)23-24(19-5-4-14-28-17-19)30(27(34)26(23)33)21-12-10-20(11-13-21)29-15-2-1-3-16-29/h4-14,17,24,32H,1-3,15-16H2/b25-23-
InChIKeyJYAJKILJQCOWQA-BZZOAKBMSA-N
XLogP4.61
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

4-[(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-pyridin-3-ylpyrrolidin-1-yl]benzonitrile
CID 108630346
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-propan-2-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591010
4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 4979093
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108672989
(4E)-1-(5-chloro-2-hydroxyphenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591966
(4Z)-1-(4-tert-butylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591098
(4Z)-1-(4-fluorophenyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108638104
(4E)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-methylphenyl)-5-phenylpyrrolidine-2,3-dione
CID 6078715
(4Z)-1-(4-ethylphenyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629220
(5S)-4-[hydroxy-(4-methylphenyl)methylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 40793640
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-1-phenyl-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629738

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108672964) is (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is O=C1C(=O)N(c2ccc(N3CCCCC3)cc2)C(c2cccnc2)/C1=C(/O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is JYAJKILJQCOWQA-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H24N4O5/c32-25(18-6-8-22(9-7-18)31(35)36)23-24(19-5-4-14-28-17-19)30(27(34)26(23)33)21-12-10-20(11-13-21)29-15-2-1-3-16-29/h4-14,17,24,32H,1-3,15-16H2/b25-23-.
What are the key properties of (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 484.51 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[hydroxy-(4-nitrophenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108672964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).