5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid

C17H15N3O4 — CID 808781

IUPAC5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(N2C(=O)CCC2=O)ccc1NCc1cccnc1
InChIInChI=1S/C17H15N3O4/c21-15-5-6-16(22)20(15)12-3-4-14(13(8-12)17(23)24)19-10-11-2-1-7-18-9-11/h1-4,7-9,19H,5-6,10H2,(H,23,24)
InChIKeyCKRPULPPPZIMEK-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.05
Rot. Bonds5

About 5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid

5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid (PubChem CID 808781) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid
PubChem CID808781
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(N2C(=O)CCC2=O)ccc1NCc1cccnc1
InChIInChI=1S/C17H15N3O4/c21-15-5-6-16(22)20(15)12-3-4-14(13(8-12)17(23)24)19-10-11-2-1-7-18-9-11/h1-4,7-9,19H,5-6,10H2,(H,23,24)
InChIKeyCKRPULPPPZIMEK-UHFFFAOYSA-N
XLogP2.05
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.05
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

5-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-(pyridin-3-ylmethylamino)benzoic acid
CID 7431160
2-(pyridin-3-ylmethylamino)benzoic acid;dihydrochloride
CID 17059960
2-chloro-4-(pyridin-3-ylmethylamino)benzoic acid
CID 16767368
2-chloro-5-(2,5-dioxopyrrolidin-1-yl)benzoic acid
CID 792345
1-pyridin-3-ylpyrrolidine-2,5-dione
CID 2737832
methyl 2-[3-methyl-4-(pyridin-3-ylmethylamino)phenoxy]acetate
CID 126832263
5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide
CID 63672661
N-phenylmethoxy-2-(pyridin-3-ylmethylamino)benzamide
CID 87281732
4-[[4-(2-oxopiperidin-1-yl)phenyl]methylamino]pyridine-3-carboxamide
CID 133468482
2-(pyridin-3-ylmethylamino)pyridine-4-carboxylic acid
CID 29037275
6-oxo-1-(2-pyridin-3-ylethyl)-4,5-dihydropyridazine-3-carboxylic acid
CID 63262742
2-[4-(2-oxopyrrolidin-1-yl)phenoxy]-N-(pyridin-3-ylmethyl)acetamide
CID 27554751

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid?
The IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid (CID 808781) is 5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid?
The canonical SMILES for 5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid is O=C(O)c1cc(N2C(=O)CCC2=O)ccc1NCc1cccnc1.
What is the InChIKey of 5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid?
The InChIKey is CKRPULPPPZIMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c21-15-5-6-16(22)20(15)12-3-4-14(13(8-12)17(23)24)19-10-11-2-1-7-18-9-11/h1-4,7-9,19H,5-6,10H2,(H,23,24).
What are the key properties of 5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid?
5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxopyrrolidin-1-yl)-2-(pyridin-3-ylmethylamino)benzoic acid is sourced from PubChem (CID 808781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).