4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione

C23H26N3O2+ — CID 7008418

IUPAC4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
SMILESCC[NH+]1CCN(C=C2C(=O)N(c3ccc(C)cc3)C(=O)c3ccccc32)CC1
InChIInChI=1S/C23H25N3O2/c1-3-24-12-14-25(15-13-24)16-21-19-6-4-5-7-20(19)22(27)26(23(21)28)18-10-8-17(2)9-11-18/h4-11,16H,3,12-15H2,1-2H3/p+1
InChIKeyPRECDNBOCCOKJD-UHFFFAOYSA-O
MW376.48 g/mol
LogP1.74
Rot. Bonds3

About 4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione

4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione (PubChem CID 7008418) has the molecular formula C23H26N3O2+ and a molecular weight of 376.48 g/mol. Its IUPAC name is 4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
PubChem CID7008418
Molecular FormulaC23H26N3O2+
Molecular Weight376.48 g/mol
Exact Mass376.20
IUPAC Name4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
SMILESCC[NH+]1CCN(C=C2C(=O)N(c3ccc(C)cc3)C(=O)c3ccccc32)CC1
InChIInChI=1S/C23H25N3O2/c1-3-24-12-14-25(15-13-24)16-21-19-6-4-5-7-20(19)22(27)26(23(21)28)18-10-8-17(2)9-11-18/h4-11,16H,3,12-15H2,1-2H3/p+1
InChIKeyPRECDNBOCCOKJD-UHFFFAOYSA-O
XLogP1.74
TPSA45.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 2459368
3-[(4-ethylpiperazin-4-ium-1-yl)methylidene]chromene-2,4-dione
CID 3631306
2-[4-[(4-methylphenyl)diazenyl]phenyl]isoindole-1,3-dione
CID 4677085
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[4-(4-methylphenyl)sulfanylphenyl]isoindole-1,3-dione
CID 168518003
(4Z)-2-(4-methoxyphenyl)-4-[(4-pyridin-1-ium-2-ylpiperazin-1-yl)methylidene]isoquinoline-1,3-dione
CID 2485513
2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]isoindole-1,3-dione
CID 168518349
2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione
CID 3431269
(4Z)-2-(2-chlorophenyl)-4-(piperidin-1-ylmethylidene)isoquinoline-1,3-dione
CID 2325107
(4E)-4-[(2,4-dichloro-1,3-thiazol-5-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 2416689
(4Z)-4-[(3-methoxyphenyl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione
CID 9446982
methanamine;2-phenylisoindole-1,3-dione;propane
CID 171823860

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione?
The IUPAC name of 4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione (CID 7008418) is 4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione.
What is the SMILES notation for 4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione?
The canonical SMILES for 4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione is CC[NH+]1CCN(C=C2C(=O)N(c3ccc(C)cc3)C(=O)c3ccccc32)CC1.
What is the InChIKey of 4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione?
The InChIKey is PRECDNBOCCOKJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N3O2/c1-3-24-12-14-25(15-13-24)16-21-19-6-4-5-7-20(19)22(27)26(23(21)28)18-10-8-17(2)9-11-18/h4-11,16H,3,12-15H2,1-2H3/p+1.
What are the key properties of 4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione?
4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione has a molecular weight of 376.48 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylpiperazin-4-ium-1-yl)methylidene]-2-(4-methylphenyl)isoquinoline-1,3-dione is sourced from PubChem (CID 7008418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).