1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione

C25H28N2O2 — CID 110578445

IUPAC1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C25H28N2O2/c1-4-5-13-27-24(28)22(21-11-10-17(2)15-18(21)3)23(25(27)29)26-14-12-19-8-6-7-9-20(19)16-26/h6-11,15H,4-5,12-14,16H2,1-3H3
InChIKeyCEDMDYWFNUHPBR-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.24
Rot. Bonds5

About 1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione

1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (PubChem CID 110578445) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
PubChem CID110578445
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
SMILESCCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C25H28N2O2/c1-4-5-13-27-24(28)22(21-11-10-17(2)15-18(21)3)23(25(27)29)26-14-12-19-8-6-7-9-20(19)16-26/h6-11,15H,4-5,12-14,16H2,1-3H3
InChIKeyCEDMDYWFNUHPBR-UHFFFAOYSA-N
XLogP4.24
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione
CID 110559298
3-(2,4-dimethylphenyl)-1-hexyl-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110578980
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
CID 110579928
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-propylpyrrole-2,5-dione
CID 110578488
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-hexylpyrrole-2,5-dione
CID 110578990
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110579403
1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110578468
3-(2,4-dimethylphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]-1-pentylpyrrole-2,5-dione
CID 110578418
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110579543
3-(2,4-dimethylphenyl)-1-(3-ethoxypropyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579098
N-[4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxo-1-pentylpyrrol-3-yl]phenyl]acetamide
CID 110562551
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566436

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione (CID 110578445) is 1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is CCCCN1C(=O)C(c2ccc(C)cc2C)=C(N2CCc3ccccc3C2)C1=O.
What is the InChIKey of 1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
The InChIKey is CEDMDYWFNUHPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-4-5-13-27-24(28)22(21-11-10-17(2)15-18(21)3)23(25(27)29)26-14-12-19-8-6-7-9-20(19)16-26/h6-11,15H,4-5,12-14,16H2,1-3H3.
What are the key properties of 1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione?
1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione has a molecular weight of 388.51 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110578445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).