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

C26H25N3O4 — CID 27259303

IUPAC5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)CC2)c1C
InChIInChI=1S/C26H25N3O4/c1-17-5-3-7-23(18(17)2)27-10-12-28(13-11-27)24(30)19-8-9-21-22(15-19)26(32)29(25(21)31)16-20-6-4-14-33-20/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyXHFZEKOORQEUFY-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.66
Rot. Bonds4

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

5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione (PubChem CID 27259303) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione
PubChem CID27259303
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione
SMILESCc1cccc(N2CCN(C(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)CC2)c1C
InChIInChI=1S/C26H25N3O4/c1-17-5-3-7-23(18(17)2)27-10-12-28(13-11-27)24(30)19-8-9-21-22(15-19)26(32)29(25(21)31)16-20-6-4-14-33-20/h3-9,14-15H,10-13,16H2,1-2H3
InChIKeyXHFZEKOORQEUFY-UHFFFAOYSA-N
XLogP3.66
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.66
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

5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione
CID 31307418
5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione
CID 27798954
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
2-chloro-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 2106784
(3-amino-4-methylphenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 28723517
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[6-(furan-2-ylmethylamino)pyrimidin-4-yl]methanone
CID 109346165
2-(furan-2-ylmethyl)-5-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)isoindole-1,3-dione
CID 24541454
N-[5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methylphenyl]furan-2-carboxamide
CID 9154613
(3,5-dichlorophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 26881725
methyl 1-[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]-2,3-dihydroindole-5-carboxylate
CID 55515344
2-(2-methylphenoxy)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738804
N-tert-butyl-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 839536

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione (CID 27259303) is 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione is Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)C(=O)N(Cc3ccco3)C4=O)CC2)c1C.
What is the InChIKey of 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is XHFZEKOORQEUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-17-5-3-7-23(18(17)2)27-10-12-28(13-11-27)24(30)19-8-9-21-22(15-19)26(32)29(25(21)31)16-20-6-4-14-33-20/h3-9,14-15H,10-13,16H2,1-2H3.
What are the key properties of 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione?
5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 443.50 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-(furan-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 27259303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).