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

C20H18N2O5 — CID 43861099

IUPAC5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(N2C(=O)CC(N3CCc4ccccc4C3)C2=O)ccc1O
InChIInChI=1S/C20H18N2O5/c23-17-6-5-14(9-15(17)20(26)27)22-18(24)10-16(19(22)25)21-8-7-12-3-1-2-4-13(12)11-21/h1-6,9,16,23H,7-8,10-11H2,(H,26,27)
InChIKeyUQKJSEZCJXVAEJ-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.78
Rot. Bonds3

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

5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid (PubChem CID 43861099) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
PubChem CID43861099
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Name5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(N2C(=O)CC(N3CCc4ccccc4C3)C2=O)ccc1O
InChIInChI=1S/C20H18N2O5/c23-17-6-5-14(9-15(17)20(26)27)22-18(24)10-16(19(22)25)21-8-7-12-3-1-2-4-13(12)11-21/h1-6,9,16,23H,7-8,10-11H2,(H,26,27)
InChIKeyUQKJSEZCJXVAEJ-UHFFFAOYSA-N
XLogP1.78
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43861092
(3R)-1-(3,5-dichlorophenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 2000820
N-[4-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 1166710
(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 950928
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7279287
4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43860927
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
4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43860925
5-[3-(2,6-dichloroanilino)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43860918
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 17483005
1-(3,4-dichlorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidine-2,5-dione
CID 43832211

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid (CID 43861099) is 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid is O=C(O)c1cc(N2C(=O)CC(N3CCc4ccccc4C3)C2=O)ccc1O.
What is the InChIKey of 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
The InChIKey is UQKJSEZCJXVAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c23-17-6-5-14(9-15(17)20(26)27)22-18(24)10-16(19(22)25)21-8-7-12-3-1-2-4-13(12)11-21/h1-6,9,16,23H,7-8,10-11H2,(H,26,27).
What are the key properties of 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid?
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid has a molecular weight of 366.37 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 43861099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).