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

C29H30N4O3 — CID 108725171

IUPAC(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2c2ccncc2)cc1C
InChIInChI=1S/C29H30N4O3/c1-19-4-5-22(18-20(19)2)27(34)25-26(21-10-12-30-13-11-21)33(29(36)28(25)35)24-8-6-23(7-9-24)32-16-14-31(3)15-17-32/h4-13,18,26,34H,14-17H2,1-3H3/b27-25-
InChIKeyHDMFWFZIMSAEMO-RFBIWTDZSA-N
MW482.58 g/mol
LogP4.08
Rot. Bonds4

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

(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (PubChem CID 108725171) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
PubChem CID108725171
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Name(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
SMILESCc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2c2ccncc2)cc1C
InChIInChI=1S/C29H30N4O3/c1-19-4-5-22(18-20(19)2)27(34)25-26(21-10-12-30-13-11-21)33(29(36)28(25)35)24-8-6-23(7-9-24)32-16-14-31(3)15-17-32/h4-13,18,26,34H,14-17H2,1-3H3/b27-25-
InChIKeyHDMFWFZIMSAEMO-RFBIWTDZSA-N
XLogP4.08
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.08
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

(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108673822
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(4-piperidin-1-ylphenyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108673862
(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108725218
N-[4-[(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-2,3-dioxo-5-pyridin-4-ylpyrrolidin-1-yl]phenyl]acetamide
CID 108593606
(4E)-1-(3,4-dimethylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632971
(4Z)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713263
(4E)-1-(3-chloro-4-fluorophenyl)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593258
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713242
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2,3-dione
CID 108669822
(4E)-1-(3,4-dimethylphenyl)-4-[(4-ethylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108632951
(4E)-1-(3-chloro-4-methylphenyl)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593799
(4Z)-1-(3-chloro-4-methylphenyl)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 108593784

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The IUPAC name of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione (CID 108725171) is (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is Cc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(N4CCN(C)CC4)cc3)C2c2ccncc2)cc1C.
What is the InChIKey of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
The InChIKey is HDMFWFZIMSAEMO-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-19-4-5-22(18-20(19)2)27(34)25-26(21-10-12-30-13-11-21)33(29(36)28(25)35)24-8-6-23(7-9-24)32-16-14-31(3)15-17-32/h4-13,18,26,34H,14-17H2,1-3H3/b27-25-.
What are the key properties of (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione?
(4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione has a molecular weight of 482.58 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3,4-dimethylphenyl)-hydroxymethylidene]-1-[4-(4-methylpiperazin-1-yl)phenyl]-5-pyridin-4-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108725171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).