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

C25H28N2O3 — CID 110575690

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(C(C)C)C2=O)cc1
InChIInChI=1S/C25H28N2O3/c1-16(2)27-24(28)22(19-9-11-21(12-10-19)30-17(3)4)23(25(27)29)26-14-13-18-7-5-6-8-20(18)15-26/h5-12,16-17H,13-15H2,1-4H3
InChIKeyPSFAXBNPFVNKAQ-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.02
Rot. Bonds5

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110575690) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110575690
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(C(C)C)C2=O)cc1
InChIInChI=1S/C25H28N2O3/c1-16(2)27-24(28)22(19-9-11-21(12-10-19)30-17(3)4)23(25(27)29)26-14-13-18-7-5-6-8-20(18)15-26/h5-12,16-17H,13-15H2,1-4H3
InChIKeyPSFAXBNPFVNKAQ-UHFFFAOYSA-N
XLogP4.02
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.02
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

1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575335
3-(4-phenylpiperazin-1-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575696
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(3,4-dimethoxyphenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110564615
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
CID 110551488
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-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110546952
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)-4-(4-ethoxyphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110546284
3-(3,4-dihydro-2H-quinolin-1-yl)-1-methyl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575255
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110546385
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577082
3-(2,3-dihydroindol-1-yl)-4-(4-methylphenyl)-1-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574158

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110575690) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(C(C)C)C2=O)cc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is PSFAXBNPFVNKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-16(2)27-24(28)22(19-9-11-21(12-10-19)30-17(3)4)23(25(27)29)26-14-13-18-7-5-6-8-20(18)15-26/h5-12,16-17H,13-15H2,1-4H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 404.51 g/mol, XLogP of 4.02, 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)-1-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110575690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).