5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid

C21H19N3O7 — CID 123595924

IUPAC5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(-c3ccc(C(=O)O)nc3)cc2)C1=O
InChIInChI=1S/C21H19N3O7/c25-16-7-8-24(20(29)18(16)19(28)23-10-17(26)27)11-12-1-3-13(4-2-12)14-5-6-15(21(30)31)22-9-14/h1-6,9,18H,7-8,10-11H2,(H,23,28)(H,26,27)(H,30,31)
InChIKeyOEIODMSYEKWHPB-UHFFFAOYSA-N
MW425.40 g/mol
LogP0.57
Rot. Bonds7

About 5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid

5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 123595924) has the molecular formula C21H19N3O7 and a molecular weight of 425.40 g/mol. Its IUPAC name is 5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
PubChem CID123595924
Molecular FormulaC21H19N3O7
Molecular Weight425.40 g/mol
Exact Mass425.12
IUPAC Name5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(-c3ccc(C(=O)O)nc3)cc2)C1=O
InChIInChI=1S/C21H19N3O7/c25-16-7-8-24(20(29)18(16)19(28)23-10-17(26)27)11-12-1-3-13(4-2-12)14-5-6-15(21(30)31)22-9-14/h1-6,9,18H,7-8,10-11H2,(H,23,28)(H,26,27)(H,30,31)
InChIKeyOEIODMSYEKWHPB-UHFFFAOYSA-N
XLogP0.57
TPSA153.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid (CID 123595924) is 5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid is O=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(-c3ccc(C(=O)O)nc3)cc2)C1=O.
What is the InChIKey of 5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is OEIODMSYEKWHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7/c25-16-7-8-24(20(29)18(16)19(28)23-10-17(26)27)11-12-1-3-13(4-2-12)14-5-6-15(21(30)31)22-9-14/h1-6,9,18H,7-8,10-11H2,(H,23,28)(H,26,27)(H,30,31).
What are the key properties of 5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid?
5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 425.40 g/mol, XLogP of 0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 123595924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).