4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid

C21H19N3O5 — CID 166069290

IUPAC4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid
SMILESO=C1CCC(N2Cc3cc(NCc4ccc(C(=O)O)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H19N3O5/c25-18-8-7-17(19(26)23-18)24-11-14-9-15(5-6-16(14)20(24)27)22-10-12-1-3-13(4-2-12)21(28)29/h1-6,9,17,22H,7-8,10-11H2,(H,28,29)(H,23,25,26)
InChIKeyHSYHFWQARXJBCO-UHFFFAOYSA-N
MW393.40 g/mol
LogP1.76
Rot. Bonds5

About 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid

4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid (PubChem CID 166069290) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid
PubChem CID166069290
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid
SMILESO=C1CCC(N2Cc3cc(NCc4ccc(C(=O)O)cc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C21H19N3O5/c25-18-8-7-17(19(26)23-18)24-11-14-9-15(5-6-16(14)20(24)27)22-10-12-1-3-13(4-2-12)21(28)29/h1-6,9,17,22H,7-8,10-11H2,(H,28,29)(H,23,25,26)
InChIKeyHSYHFWQARXJBCO-UHFFFAOYSA-N
XLogP1.76
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[6-[(6-hydroxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819473
3-[3-oxo-6-[(1,2,3,4-tetrahydroisoquinolin-6-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742456
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]butanoic acid
CID 167462909
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-2,2-dimethylpropanamide
CID 176614145
3-[6-(3,4-dihydro-2H-chromen-6-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167919213
3-[6-(2-bromoethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167274132
3-[6-[(6,7-dimethoxynaphthalen-2-yl)methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819432
3-[6-(isoquinolin-7-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166819471
3-[3-oxo-6-[(1,2,3,4-tetrahydroquinolin-7-ylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723538
tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]ethyl]carbamate
CID 134580304
3-[6-[[3-(methylaminomethyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735749
3-[3-oxo-6-(prop-2-ynylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156508011

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid (CID 166069290) is 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid is O=C1CCC(N2Cc3cc(NCc4ccc(C(=O)O)cc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid?
The InChIKey is HSYHFWQARXJBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c25-18-8-7-17(19(26)23-18)24-11-14-9-15(5-6-16(14)20(24)27)22-10-12-1-3-13(4-2-12)21(28)29/h1-6,9,17,22H,7-8,10-11H2,(H,28,29)(H,23,25,26).
What are the key properties of 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid?
4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid has a molecular weight of 393.40 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 166069290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).