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

C19H17N3O7 — CID 142156257

IUPAC5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid
SMILESO=C1CCC(N2C(=O)c3c(NCc4ccc(C(=O)O)o4)cccc3C2O)C(=O)N1
InChIInChI=1S/C19H17N3O7/c23-14-7-5-12(16(24)21-14)22-17(25)10-2-1-3-11(15(10)18(22)26)20-8-9-4-6-13(29-9)19(27)28/h1-4,6,12,17,20,25H,5,7-8H2,(H,27,28)(H,21,23,24)
InChIKeyGQBLQDMTJHMDMK-UHFFFAOYSA-N
MW399.36 g/mol
LogP0.84
Rot. Bonds5

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

5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid (PubChem CID 142156257) has the molecular formula C19H17N3O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is 5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid
PubChem CID142156257
Molecular FormulaC19H17N3O7
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC Name5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid
SMILESO=C1CCC(N2C(=O)c3c(NCc4ccc(C(=O)O)o4)cccc3C2O)C(=O)N1
InChIInChI=1S/C19H17N3O7/c23-14-7-5-12(16(24)21-14)22-17(25)10-2-1-3-11(15(10)18(22)26)20-8-9-4-6-13(29-9)19(27)28/h1-4,6,12,17,20,25H,5,7-8H2,(H,27,28)(H,21,23,24)
InChIKeyGQBLQDMTJHMDMK-UHFFFAOYSA-N
XLogP0.84
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethyl]carbamate
CID 162432113
tert-butyl N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 138627254
5-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]pentanoic acid
CID 154672093
1-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]methyl]-3-naphthalen-1-ylurea
CID 145021910
N-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 146492012
4-[[5-[2-(1-adamantyl)ethoxymethyl]furan-2-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157023582
3-[7-[[4-[[4-(cyclopropylmethoxy)piperidin-1-yl]methyl]phenyl]methylamino]-1-hydroxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 146209888
4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]benzamide
CID 175730464
4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 175333442
2-chloro-N-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]acetamide
CID 166855541
3-[1-hydroxy-4-(2-hydroxyethylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170143097
4-[[4-(azonan-1-ylmethyl)phenyl]methylamino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 174350229

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid (CID 142156257) is 5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid is O=C1CCC(N2C(=O)c3c(NCc4ccc(C(=O)O)o4)cccc3C2O)C(=O)N1.
What is the InChIKey of 5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is GQBLQDMTJHMDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7/c23-14-7-5-12(16(24)21-14)22-17(25)10-2-1-3-11(15(10)18(22)26)20-8-9-4-6-13(29-9)19(27)28/h1-4,6,12,17,20,25H,5,7-8H2,(H,27,28)(H,21,23,24).
What are the key properties of 5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid?
5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 399.36 g/mol, XLogP of 0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 142156257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).