5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione

C28H27N3O3 — CID 991836

IUPAC5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccc(C)c(C)c5)CC4)cc3C2=O)cc1
InChIInChI=1S/C28H27N3O3/c1-18-4-8-22(9-5-18)31-27(33)24-11-7-21(17-25(24)28(31)34)26(32)30-14-12-29(13-15-30)23-10-6-19(2)20(3)16-23/h4-11,16-17H,12-15H2,1-3H3
InChIKeyAOEPYTWJGKZASP-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.37
Rot. Bonds3

About 5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione

5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione (PubChem CID 991836) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is 5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione
PubChem CID991836
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccc(C)c(C)c5)CC4)cc3C2=O)cc1
InChIInChI=1S/C28H27N3O3/c1-18-4-8-22(9-5-18)31-27(33)24-11-7-21(17-25(24)28(31)34)26(32)30-14-12-29(13-15-30)23-10-6-19(2)20(3)16-23/h4-11,16-17H,12-15H2,1-3H3
InChIKeyAOEPYTWJGKZASP-UHFFFAOYSA-N
XLogP4.37
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione (CID 991836) is 5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione is Cc1ccc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccc(C)c(C)c5)CC4)cc3C2=O)cc1.
What is the InChIKey of 5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione?
The InChIKey is AOEPYTWJGKZASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-18-4-8-22(9-5-18)31-27(33)24-11-7-21(17-25(24)28(31)34)26(32)30-14-12-29(13-15-30)23-10-6-19(2)20(3)16-23/h4-11,16-17H,12-15H2,1-3H3.
What are the key properties of 5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione?
5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione has a molecular weight of 453.54 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dimethylphenyl)piperazine-1-carbonyl]-2-(4-methylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 991836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).