5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione

C27H25N3O3 — CID 56504325

IUPAC5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCC(Nc5ccccc5)C4)cc3C2=O)c1
InChIInChI=1S/C27H25N3O3/c1-17-8-9-18(2)24(14-17)30-26(32)22-11-10-19(15-23(22)27(30)33)25(31)29-13-12-21(16-29)28-20-6-4-3-5-7-20/h3-11,14-15,21,28H,12-13,16H2,1-2H3
InChIKeyFDCGZCPPBRLQGX-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.43
Rot. Bonds4

About 5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione

5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione (PubChem CID 56504325) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione
PubChem CID56504325
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione
SMILESCc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCC(Nc5ccccc5)C4)cc3C2=O)c1
InChIInChI=1S/C27H25N3O3/c1-17-8-9-18(2)24(14-17)30-26(32)22-11-10-19(15-23(22)27(30)33)25(31)29-13-12-21(16-29)28-20-6-4-3-5-7-20/h3-11,14-15,21,28H,12-13,16H2,1-2H3
InChIKeyFDCGZCPPBRLQGX-UHFFFAOYSA-N
XLogP4.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperidin-4-yl]-3-phenylurea
CID 166193661
2-(2,5-dimethylphenyl)-5-(4-pyridin-2-ylpiperazine-1-carbonyl)isoindole-1,3-dione
CID 112790786
2-[4-[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]piperazin-1-yl]-2-phenylacetonitrile
CID 112798061
(4-anilinopiperidin-1-yl)-(3,4-dimethylphenyl)methanone
CID 86826256
2-(2,5-dimethylphenyl)-5-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]isoindole-1,3-dione
CID 4850262
2-(2,5-dimethylphenyl)-5-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]isoindole-1,3-dione
CID 60525374
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2-(2,5-dimethylphenyl)isoindole-1,3-dione
CID 9489445
6-(3-anilinopyrrolidine-1-carbonyl)-2-cyclopropyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 56502420
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
(3-anilinopyrrolidin-1-yl)-[2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 56503064
2-(2,5-dimethylphenyl)-N-(1,1-dioxothiolan-3-yl)-1,3-dioxoisoindole-5-carboxamide
CID 55377900
3-[[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]methyl]benzoic acid
CID 108767656

Frequently Asked Questions

What is the IUPAC name of 5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione (CID 56504325) is 5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione is Cc1ccc(C)c(N2C(=O)c3ccc(C(=O)N4CCC(Nc5ccccc5)C4)cc3C2=O)c1.
What is the InChIKey of 5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione?
The InChIKey is FDCGZCPPBRLQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-17-8-9-18(2)24(14-17)30-26(32)22-11-10-19(15-23(22)27(30)33)25(31)29-13-12-21(16-29)28-20-6-4-3-5-7-20/h3-11,14-15,21,28H,12-13,16H2,1-2H3.
What are the key properties of 5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione?
5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione has a molecular weight of 439.52 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-anilinopyrrolidine-1-carbonyl)-2-(2,5-dimethylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 56504325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).