(4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione

C28H27N3O3 — CID 2459368

IUPAC(4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
SMILESCOc1ccc(N2CCN(/C=C3/C(=O)N(c4ccc(C)cc4)C(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C28H27N3O3/c1-20-7-9-22(10-8-20)31-27(32)25-6-4-3-5-24(25)26(28(31)33)19-29-15-17-30(18-16-29)21-11-13-23(34-2)14-12-21/h3-14,19H,15-18H2,1-2H3/b26-19+
InChIKeySGWVKXVVUMJCLC-LGUFXXKBSA-N
MW453.54 g/mol
LogP4.35
Rot. Bonds4

About (4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione

(4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione (PubChem CID 2459368) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name(4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
PubChem CID2459368
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
SMILESCOc1ccc(N2CCN(/C=C3/C(=O)N(c4ccc(C)cc4)C(=O)c4ccccc43)CC2)cc1
InChIInChI=1S/C28H27N3O3/c1-20-7-9-22(10-8-20)31-27(32)25-6-4-3-5-24(25)26(28(31)33)19-29-15-17-30(18-16-29)21-11-13-23(34-2)14-12-21/h3-14,19H,15-18H2,1-2H3/b26-19+
InChIKeySGWVKXVVUMJCLC-LGUFXXKBSA-N
XLogP4.35
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-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

(4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione
CID 2485513
(4E)-7-methoxy-2-(4-methoxyphenyl)-4-(morpholin-4-ylmethylidene)isoquinoline-1,3-dione
CID 99863968
4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 7008418
7-methoxy-4-(morpholin-4-ylmethylidene)-2-phenylisoquinoline-1,3-dione
CID 4306547
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 9446982
2-[4-(4-acetylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168518953
2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 44537911
2-[4-(4-methylpiperidin-1-yl)phenyl]isoindole-1,3-dione
CID 168518107
3-(4-methoxyphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110557863
4-amino-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 3092594
2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione
CID 4677085

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione?
The IUPAC name of (4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione (CID 2459368) is (4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione.
What is the SMILES notation for (4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione?
The canonical SMILES for (4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione is COc1ccc(N2CCN(/C=C3/C(=O)N(c4ccc(C)cc4)C(=O)c4ccccc43)CC2)cc1.
What is the InChIKey of (4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione?
The InChIKey is SGWVKXVVUMJCLC-LGUFXXKBSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-20-7-9-22(10-8-20)31-27(32)25-6-4-3-5-24(25)26(28(31)33)19-29-15-17-30(18-16-29)21-11-13-23(34-2)14-12-21/h3-14,19H,15-18H2,1-2H3/b26-19+.
What are the key properties of (4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione?
(4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione has a molecular weight of 453.54 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione is sourced from PubChem (CID 2459368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).