4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid

C21H21N3O5 — CID 43860927

IUPAC4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)cc1O
InChIInChI=1S/C21H21N3O5/c25-18-12-15(6-7-16(18)21(28)29)24-19(26)13-17(20(24)27)23-10-8-22(9-11-23)14-4-2-1-3-5-14/h1-7,12,17,25H,8-11,13H2,(H,28,29)
InChIKeyDUEILYSMMKZIBZ-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.54
Rot. Bonds4

About 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid

4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid (PubChem CID 43860927) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid
PubChem CID43860927
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)cc1O
InChIInChI=1S/C21H21N3O5/c25-18-12-15(6-7-16(18)21(28)29)24-19(26)13-17(20(24)27)23-10-8-22(9-11-23)14-4-2-1-3-5-14/h1-7,12,17,25H,8-11,13H2,(H,28,29)
InChIKeyDUEILYSMMKZIBZ-UHFFFAOYSA-N
XLogP1.54
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-acetylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43860925
(3R)-1-(4-fluorophenyl)-3-(4-phenylpiperazin-1-yl)pyrrolidine-2,5-dione
CID 1035324
[4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 1239119
[4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 4913643
(3R)-1-(3-chlorophenyl)-3-[4-(4-chlorophenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1087586
1-(3-chlorophenyl)-3-[4-(2-hydroxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 3406382
3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(3-hydroxyphenyl)pyrrolidine-2,5-dione
CID 167795857
(3R)-3-[4-(4-fluorophenyl)piperazin-1-yl]-1-(3-methylphenyl)pyrrolidine-2,5-dione
CID 1381072
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
2-hydroxy-4-[3-(2-hydroxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 43826786
5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2,5-dioxopyrrolidin-1-yl]-2-hydroxybenzoic acid
CID 43861099
(3R)-1-(3-chlorophenyl)-3-[4-[4-(4-fluorobenzoyl)phenyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 27150944

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid (CID 43860927) is 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid is O=C(O)c1ccc(N2C(=O)CC(N3CCN(c4ccccc4)CC3)C2=O)cc1O.
What is the InChIKey of 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid?
The InChIKey is DUEILYSMMKZIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c25-18-12-15(6-7-16(18)21(28)29)24-19(26)13-17(20(24)27)23-10-8-22(9-11-23)14-4-2-1-3-5-14/h1-7,12,17,25H,8-11,13H2,(H,28,29).
What are the key properties of 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid?
4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid has a molecular weight of 395.42 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 43860927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).