3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione

C27H32N2O3 — CID 110551488

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C27H32N2O3/c1-18(2)15-29-26(30)24(21-9-11-23(12-10-21)32-17-19(3)4)25(27(29)31)28-14-13-20-7-5-6-8-22(20)16-28/h5-12,18-19H,13-17H2,1-4H3
InChIKeyUSANRWFCZCZKTG-UHFFFAOYSA-N
MW432.56 g/mol
LogP4.52
Rot. Bonds7

About 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione

3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione (PubChem CID 110551488) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
PubChem CID110551488
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione
SMILESCC(C)COc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C27H32N2O3/c1-18(2)15-29-26(30)24(21-9-11-23(12-10-21)32-17-19(3)4)25(27(29)31)28-14-13-20-7-5-6-8-22(20)16-28/h5-12,18-19H,13-17H2,1-4H3
InChIKeyUSANRWFCZCZKTG-UHFFFAOYSA-N
XLogP4.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.52
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-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)-4-morpholin-4-ylpyrrole-2,5-dione
CID 110551489
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)-4-(4-ethoxyphenyl)-1-(pyridin-2-ylmethyl)pyrrole-2,5-dione
CID 110546385
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)-1-prop-2-enyl-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110577082
1-benzyl-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551129
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-propan-2-yl-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575690
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-propylpyrrole-2,5-dione
CID 110569596
3-[4-(2-methylpropoxy)phenyl]-1-(pyridin-2-ylmethyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551062
1-cyclohexyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575335
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-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione (CID 110551488) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione is CC(C)COc1ccc(C2=C(N3CCc4ccccc4C3)C(=O)N(CC(C)C)C2=O)cc1.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione?
The InChIKey is USANRWFCZCZKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-18(2)15-29-26(30)24(21-9-11-23(12-10-21)32-17-19(3)4)25(27(29)31)28-14-13-20-7-5-6-8-22(20)16-28/h5-12,18-19H,13-17H2,1-4H3.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione has a molecular weight of 432.56 g/mol, XLogP of 4.52, 7 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-[4-(2-methylpropoxy)phenyl]-1-(2-methylpropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110551488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).