2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile

C29H26N4O3 — CID 112798061

IUPAC2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCN(C(C#N)c5ccccc5)CC4)cc3C2=O)c1
InChIInChI=1S/C29H26N4O3/c1-19-8-9-20(2)25(16-19)33-28(35)23-11-10-22(17-24(23)29(33)36)27(34)32-14-12-31(13-15-32)26(18-30)21-6-4-3-5-7-21/h3-11,16-17,26H,12-15H2,1-2H3
InChIKeyATAHYYLFTKWOJJ-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.13
Rot. Bonds4

About 2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile

2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile (PubChem CID 112798061) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile
PubChem CID112798061
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCN(C(C#N)c5ccccc5)CC4)cc3C2=O)c1
InChIInChI=1S/C29H26N4O3/c1-19-8-9-20(2)25(16-19)33-28(35)23-11-10-22(17-24(23)29(33)36)27(34)32-14-12-31(13-15-32)26(18-30)21-6-4-3-5-7-21/h3-11,16-17,26H,12-15H2,1-2H3
InChIKeyATAHYYLFTKWOJJ-UHFFFAOYSA-N
XLogP4.13
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.13
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-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
CID 112790786
2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione
CID 4850262
5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione
CID 56504325
(2S)-2-phenyl-2-[4-(4-phenylbenzoyl)piperazin-1-yl]acetonitrile
CID 51556240
1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea
CID 166193661
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349808
2-(4-methoxyphenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110349956
(2R)-2-[4-[4-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylacetonitrile
CID 92510955
2-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)acetonitrile
CID 110350418
2-[4-(dimethylamino)phenyl]-2-[4-(3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 110350242
5-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]-2-methylisoindole-1,3-dione
CID 140839777
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(4-methylphenyl)acetonitrile
CID 110349807

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile (CID 112798061) is 2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCN(C(C#N)c5ccccc5)CC4)cc3C2=O)c1.
What is the InChIKey of 2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile?
The InChIKey is ATAHYYLFTKWOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-19-8-9-20(2)25(16-19)33-28(35)23-11-10-22(17-24(23)29(33)36)27(34)32-14-12-31(13-15-32)26(18-30)21-6-4-3-5-7-21/h3-11,16-17,26H,12-15H2,1-2H3.
What are the key properties of 2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile?
2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile has a molecular weight of 478.55 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile is sourced from PubChem (CID 112798061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).