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

C28H26N2O2 — CID 110579928

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3ccc(C)cc3C)=C(N3CCc4ccccc4C3)C2=O)c1
InChIInChI=1S/C28H26N2O2/c1-18-7-6-10-23(16-18)30-27(31)25(24-12-11-19(2)15-20(24)3)26(28(30)32)29-14-13-21-8-4-5-9-22(21)17-29/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyBSRYYMRIGVXBET-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.95
Rot. Bonds3

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione (PubChem CID 110579928) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
PubChem CID110579928
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione
SMILESCc1cccc(N2C(=O)C(c3ccc(C)cc3C)=C(N3CCc4ccccc4C3)C2=O)c1
InChIInChI=1S/C28H26N2O2/c1-18-7-6-10-23(16-18)30-27(31)25(24-12-11-19(2)15-20(24)3)26(28(30)32)29-14-13-21-8-4-5-9-22(21)17-29/h4-12,15-16H,13-14,17H2,1-3H3
InChIKeyBSRYYMRIGVXBET-UHFFFAOYSA-N
XLogP4.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.95
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)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110579543
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110579403
1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578445
3-(2,4-dimethylphenyl)-1-(3-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110579934
3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110579822
3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110579587
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-methylphenyl)-1-(3-propoxyphenyl)pyrrole-2,5-dione
CID 110571504
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110560936
3-(2,4-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-phenylpyrrole-2,5-dione
CID 110568787
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566611
1-(3-chloro-4-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylpyrrole-2,5-dione
CID 110561641
3-(2,4-dimethylphenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110579448

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione (CID 110579928) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione is Cc1cccc(N2C(=O)C(c3ccc(C)cc3C)=C(N3CCc4ccccc4C3)C2=O)c1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione?
The InChIKey is BSRYYMRIGVXBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-18-7-6-10-23(16-18)30-27(31)25(24-12-11-19(2)15-20(24)3)26(28(30)32)29-14-13-21-8-4-5-9-22(21)17-29/h4-12,15-16H,13-14,17H2,1-3H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione has a molecular weight of 422.53 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(3-methylphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110579928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).