2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione

C26H24N4O3 — CID 112790786

IUPAC2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3C2=O)c1
InChIInChI=1S/C26H24N4O3/c1-17-6-7-18(2)22(15-17)30-25(32)20-9-8-19(16-21(20)26(30)33)24(31)29-13-11-28(12-14-29)23-5-3-4-10-27-23/h3-10,15-16H,11-14H2,1-2H3
InChIKeyCPCNIAHXIYFHCX-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.46
Rot. Bonds3

About 2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione

2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione (PubChem CID 112790786) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
PubChem CID112790786
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3C2=O)c1
InChIInChI=1S/C26H24N4O3/c1-17-6-7-18(2)22(15-17)30-25(32)20-9-8-19(16-21(20)26(30)33)24(31)29-13-11-28(12-14-29)23-5-3-4-10-27-23/h3-10,15-16H,11-14H2,1-2H3
InChIKeyCPCNIAHXIYFHCX-UHFFFAOYSA-N
XLogP3.46
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenyl)-5-(4-pyrazin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
CID 42022159
2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione
CID 4850262
(2,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 925511
2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112798061
1-(2,5-dimethylphenyl)-3-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573783
2-(2,5-dimethylphenyl)-6-(4-pyridin-2-ylpiperazine-1-carbonyl)-4,5-dihydropyridazin-3-one
CID 78768674
5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione
CID 56504325
[2-(azepan-1-yl)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174556
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea
CID 166193661
2-(2,5-dimethylphenyl)-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]isoindole-1,3-dione
CID 60525374

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
The IUPAC name of 2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione (CID 112790786) is 2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCN(c5ccccn5)CC4)cc3C2=O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
The InChIKey is CPCNIAHXIYFHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-17-6-7-18(2)22(15-17)30-25(32)20-9-8-19(16-21(20)26(30)33)24(31)29-13-11-28(12-14-29)23-5-3-4-10-27-23/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione has a molecular weight of 440.50 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione is sourced from PubChem (CID 112790786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).