3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione

C28H26N2O3 — CID 110565520

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCc3ccccc3C2)C(=O)N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C28H26N2O3/c1-19-11-13-20(14-12-19)17-30-27(31)25(23-9-5-6-10-24(23)33-2)26(28(30)32)29-16-15-21-7-3-4-8-22(21)18-29/h3-14H,15-18H2,1-2H3
InChIKeyMWHPKEQOWMISNB-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.34
Rot. Bonds5

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione (PubChem CID 110565520) 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-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
PubChem CID110565520
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
SMILESCOc1ccccc1C1=C(N2CCc3ccccc3C2)C(=O)N(Cc2ccc(C)cc2)C1=O
InChIInChI=1S/C28H26N2O3/c1-19-11-13-20(14-12-19)17-30-27(31)25(23-9-5-6-10-24(23)33-2)26(28(30)32)29-16-15-21-7-3-4-8-22(21)18-29/h3-14H,15-18H2,1-2H3
InChIKeyMWHPKEQOWMISNB-UHFFFAOYSA-N
XLogP4.34
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.34
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-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110555945
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(4-fluorophenyl)ethyl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565364
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110546284
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566436
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110569941
3-(2-methoxyphenyl)-1-(pyridin-4-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110565691
3-(4-ethylpiperazin-1-yl)-4-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 110565444
3-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]-4-(4-pyrrolidin-1-ylanilino)pyrrole-2,5-dione
CID 110597427
1-benzyl-3-(2-methoxyphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110565731
1-[(4-chlorophenyl)methyl]-3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110565474
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3-fluorophenyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566611
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110564248

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione (CID 110565520) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione is COc1ccccc1C1=C(N2CCc3ccccc3C2)C(=O)N(Cc2ccc(C)cc2)C1=O.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
The InChIKey is MWHPKEQOWMISNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-19-11-13-20(14-12-19)17-30-27(31)25(23-9-5-6-10-24(23)33-2)26(28(30)32)29-16-15-21-7-3-4-8-22(21)18-29/h3-14H,15-18H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione has a molecular weight of 438.53 g/mol, XLogP of 4.34, 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-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione is sourced from PubChem (CID 110565520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).