2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

C21H20N2O4 — CID 43861092

IUPAC2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)CC(N3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C21H20N2O4/c24-19-12-18(22-10-9-15-3-1-2-4-16(15)13-22)21(27)23(19)17-7-5-14(6-8-17)11-20(25)26/h1-8,18H,9-13H2,(H,25,26)
InChIKeyFMGMHWGBXHAOEY-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.00
Rot. Bonds4

About 2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid

2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (PubChem CID 43861092) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
PubChem CID43861092
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N2C(=O)CC(N3CCc4ccccc4C3)C2=O)cc1
InChIInChI=1S/C21H20N2O4/c24-19-12-18(22-10-9-15-3-1-2-4-16(15)13-22)21(27)23(19)17-7-5-14(6-8-17)11-20(25)26/h1-8,18H,9-13H2,(H,25,26)
InChIKeyFMGMHWGBXHAOEY-UHFFFAOYSA-N
XLogP2.00
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 950928
N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 1166710
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43861099
2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43861089
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7279287
(3R)-1-(3,5-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 2000820
2-[4-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 54905077
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 17462117
(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2,5-dimethylphenyl)pyrrolidine-2,5-dione
CID 888733
3-(2,3-dihydroindol-1-yl)-1-phenylpyrrolidine-2,5-dione
CID 4296166
ethyl 4-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 43832153
2-[4-[3-(2-bromoanilino)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43860790

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid (CID 43861092) is 2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is O=C(O)Cc1ccc(N2C(=O)CC(N3CCc4ccccc4C3)C2=O)cc1.
What is the InChIKey of 2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
The InChIKey is FMGMHWGBXHAOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c24-19-12-18(22-10-9-15-3-1-2-4-16(15)13-22)21(27)23(19)17-7-5-14(6-8-17)11-20(25)26/h1-8,18H,9-13H2,(H,25,26).
What are the key properties of 2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid?
2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid has a molecular weight of 364.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid is sourced from PubChem (CID 43861092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).