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

C29H28N2O3 — CID 110579403

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(c2ccc(C)cc2C)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C29H28N2O3/c1-4-34-25-12-8-7-11-24(25)31-28(32)26(23-14-13-19(2)17-20(23)3)27(29(31)33)30-16-15-21-9-5-6-10-22(21)18-30/h5-14,17H,4,15-16,18H2,1-3H3
InChIKeyAELUCTAGPAVYES-UHFFFAOYSA-N
MW452.55 g/mol
LogP5.04
Rot. Bonds5

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione (PubChem CID 110579403) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
PubChem CID110579403
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione
SMILESCCOc1ccccc1N1C(=O)C(c2ccc(C)cc2C)=C(N2CCc3ccccc3C2)C1=O
InChIInChI=1S/C29H28N2O3/c1-4-34-25-12-8-7-11-24(25)31-28(32)26(23-14-13-19(2)17-20(23)3)27(29(31)33)30-16-15-21-9-5-6-10-22(21)18-30/h5-14,17H,4,15-16,18H2,1-3H3
InChIKeyAELUCTAGPAVYES-UHFFFAOYSA-N
XLogP5.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 55.04
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-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110579398
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-ethoxyphenyl)-4-phenylpyrrole-2,5-dione
CID 110560543
3-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrrole-2,5-dione
CID 110579408
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-(2,4-dimethylphenyl)-1-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110579543
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-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110580068
3-(2,4-dimethylphenyl)-4-(4-methylpiperazin-1-yl)-1-(2-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110580064
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110560936
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110545041
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(2,4-dimethylphenyl)-1-(4-ethoxyphenyl)pyrrole-2,5-dione
CID 110579664
3-(2,4-dimethylphenyl)-1-naphthalen-1-yl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110580030

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione (CID 110579403) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione is CCOc1ccccc1N1C(=O)C(c2ccc(C)cc2C)=C(N2CCc3ccccc3C2)C1=O.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione?
The InChIKey is AELUCTAGPAVYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-4-34-25-12-8-7-11-24(25)31-28(32)26(23-14-13-19(2)17-20(23)3)27(29(31)33)30-16-15-21-9-5-6-10-22(21)18-30/h5-14,17H,4,15-16,18H2,1-3H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2,4-dimethylphenyl)-1-(2-ethoxyphenyl)pyrrole-2,5-dione has a molecular weight of 452.55 g/mol, XLogP of 5.04, 5 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-(2-ethoxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110579403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).