3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

C26H30N2O5 — CID 110564248

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(CCOC(C)C)C2=O)cc1OC
InChIInChI=1S/C26H30N2O5/c1-17(2)33-14-13-28-25(29)23(19-9-10-21(31-3)22(15-19)32-4)24(26(28)30)27-12-11-18-7-5-6-8-20(18)16-27/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyQWTYNZLTFGJKTI-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.27
Rot. Bonds8

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (PubChem CID 110564248) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
PubChem CID110564248
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(CCOC(C)C)C2=O)cc1OC
InChIInChI=1S/C26H30N2O5/c1-17(2)33-14-13-28-25(29)23(19-9-10-21(31-3)22(15-19)32-4)24(26(28)30)27-12-11-18-7-5-6-8-20(18)16-27/h5-10,15,17H,11-14,16H2,1-4H3
InChIKeyQWTYNZLTFGJKTI-UHFFFAOYSA-N
XLogP3.27
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydroindol-1-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110564261
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110564615
3-(3,4-dimethoxyphenyl)-4-(4-ethylpiperazin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110564377
3-[benzyl(methyl)amino]-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110564254
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-(3-ethoxypropyl)-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110566436
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione
CID 110569596
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methoxyethyl)-4-thiophen-2-ylpyrrole-2,5-dione
CID 110553053
3-(3,4-dihydro-2H-quinolin-1-yl)-4-(4-methylphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110572583
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(2-methoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110565520
3-(4-methylphenyl)-1-(2-propan-2-yloxyethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110572565
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione
CID 110559298

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione (CID 110564248) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is COc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(CCOC(C)C)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
The InChIKey is QWTYNZLTFGJKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-17(2)33-14-13-28-25(29)23(19-9-10-21(31-3)22(15-19)32-4)24(26(28)30)27-12-11-18-7-5-6-8-20(18)16-27/h5-10,15,17H,11-14,16H2,1-4H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione has a molecular weight of 450.54 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110564248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).