(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

C27H25ClN4O3 — CID 108723982

IUPAC(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCN1CCN(c2ccc(N3C(=O)C(=O)/C(=C(/O)c4cccc(Cl)c4)C3c3cccnc3)cc2)CC1
InChIInChI=1S/C27H25ClN4O3/c1-30-12-14-31(15-13-30)21-7-9-22(10-8-21)32-24(19-5-3-11-29-17-19)23(26(34)27(32)35)25(33)18-4-2-6-20(28)16-18/h2-11,16-17,24,33H,12-15H2,1H3/b25-23+
InChIKeyADBGFWRPGAFRCI-WJTDDFOZSA-N
MW488.98 g/mol
LogP4.11
Rot. Bonds4

About (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione

(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (PubChem CID 108723982) has the molecular formula C27H25ClN4O3 and a molecular weight of 488.98 g/mol. Its IUPAC name is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
PubChem CID108723982
Molecular FormulaC27H25ClN4O3
Molecular Weight488.98 g/mol
Exact Mass488.16
IUPAC Name(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
SMILESCN1CCN(c2ccc(N3C(=O)C(=O)/C(=C(/O)c4cccc(Cl)c4)C3c3cccnc3)cc2)CC1
InChIInChI=1S/C27H25ClN4O3/c1-30-12-14-31(15-13-30)21-7-9-22(10-8-21)32-24(19-5-3-11-29-17-19)23(26(34)27(32)35)25(33)18-4-2-6-20(28)16-18/h2-11,16-17,24,33H,12-15H2,1H3/b25-23+
InChIKeyADBGFWRPGAFRCI-WJTDDFOZSA-N
XLogP4.11
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.98
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(4E)-4-[(3-ethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108723961
(4E)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108723963
(4E)-4-[(2,6-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108724009
(4E)-1-(3-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108629883
(4E)-4-[(5-chloro-2,4-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108723970
(4E)-4-[(4-chloro-2,5-dimethoxyphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108723969
(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713207
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108725171
(4Z)-1-(4-chlorophenyl)-4-[(3-chlorophenyl)-hydroxymethylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 108605065
(4E)-1-(3-chloro-4-fluorophenyl)-4-[hydroxy(phenyl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591243
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713242
(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]-5-pyridin-3-ylpyrrolidine-2,3-dione
CID 108591819

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The IUPAC name of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione (CID 108723982) is (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is CN1CCN(c2ccc(N3C(=O)C(=O)/C(=C(/O)c4cccc(Cl)c4)C3c3cccnc3)cc2)CC1.
What is the InChIKey of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
The InChIKey is ADBGFWRPGAFRCI-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H25ClN4O3/c1-30-12-14-31(15-13-30)21-7-9-22(10-8-21)32-24(19-5-3-11-29-17-19)23(26(34)27(32)35)25(33)18-4-2-6-20(28)16-18/h2-11,16-17,24,33H,12-15H2,1H3/b25-23+.
What are the key properties of (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione?
(4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione has a molecular weight of 488.98 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(3-chlorophenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-3-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108723982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).