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

C28H26N2O3 — CID 110579543

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(c3ccc(C)cc3C)=C(N3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C28H26N2O3/c1-18-8-13-24(19(2)16-18)25-26(29-15-14-20-6-4-5-7-21(20)17-29)28(32)30(27(25)31)22-9-11-23(33-3)12-10-22/h4-13,16H,14-15,17H2,1-3H3
InChIKeySTPZFXYIKDQTDG-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.65
Rot. Bonds4

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione (PubChem CID 110579543) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
PubChem CID110579543
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
SMILESCOc1ccc(N2C(=O)C(c3ccc(C)cc3C)=C(N3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C28H26N2O3/c1-18-8-13-24(19(2)16-18)25-26(29-15-14-20-6-4-5-7-21(20)17-29)28(32)30(27(25)31)22-9-11-23(33-3)12-10-22/h4-13,16H,14-15,17H2,1-3H3
InChIKeySTPZFXYIKDQTDG-UHFFFAOYSA-N
XLogP4.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-methylphenyl)pyrrole-2,5-dione
CID 110579928
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110544859
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
CID 110579403
3-(2,3-dihydroindol-1-yl)-1-(3,5-dimethoxyphenyl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110577847
1-(3,5-dimethoxyphenyl)-3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110577843
3-(2,4-dimethylphenyl)-1-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110580127
1-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110578445
3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110579587
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-methoxyphenyl)pyrrole-2,5-dione
CID 110569029
3-(2,3-dihydroindol-1-yl)-4-(2,4-dimethylphenyl)-1-phenylpyrrole-2,5-dione
CID 110579822
3-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110579648
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566611

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione (CID 110579543) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione is COc1ccc(N2C(=O)C(c3ccc(C)cc3C)=C(N3CCc4ccccc4C3)C2=O)cc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
The InChIKey is STPZFXYIKDQTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-18-8-13-24(19(2)16-18)25-26(29-15-14-20-6-4-5-7-21(20)17-29)28(32)30(27(25)31)22-9-11-23(33-3)12-10-22/h4-13,16H,14-15,17H2,1-3H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione has a molecular weight of 438.53 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-(4-methoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110579543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).