5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid

C19H21N3O6 — CID 175555486

IUPAC5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid
SMILESO=C(O)CCCCNC1C(=O)N(C2CCC(=O)NC2=O)C(=O)c2ccccc21
InChIInChI=1S/C19H21N3O6/c23-14-9-8-13(17(26)21-14)22-18(27)12-6-2-1-5-11(12)16(19(22)28)20-10-4-3-7-15(24)25/h1-2,5-6,13,16,20H,3-4,7-10H2,(H,24,25)(H,21,23,26)
InChIKeyCFEPWKATAYKIBU-UHFFFAOYSA-N
MW387.39 g/mol
LogP0.36
Rot. Bonds7

About 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid

5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid (PubChem CID 175555486) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid
PubChem CID175555486
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid
SMILESO=C(O)CCCCNC1C(=O)N(C2CCC(=O)NC2=O)C(=O)c2ccccc21
InChIInChI=1S/C19H21N3O6/c23-14-9-8-13(17(26)21-14)22-18(27)12-6-2-1-5-11(12)16(19(22)28)20-10-4-3-7-15(24)25/h1-2,5-6,13,16,20H,3-4,7-10H2,(H,24,25)(H,21,23,26)
InChIKeyCFEPWKATAYKIBU-UHFFFAOYSA-N
XLogP0.36
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]hexanoic acid
CID 154675498
12-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]dodecanoic acid
CID 168679816
5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoic acid;methane
CID 159948017
10-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyldecanoic acid
CID 151597791
16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexadecanamide
CID 171853695
13-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfonyltridecanoic acid
CID 152564631
5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentanoic acid
CID 156828353
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
3-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentanoylamino]propanoic acid
CID 166007679
bis((E)-but-2-enedioic acid);2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175735508

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid?
The IUPAC name of 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid (CID 175555486) is 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid.
What is the SMILES notation for 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid?
The canonical SMILES for 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid is O=C(O)CCCCNC1C(=O)N(C2CCC(=O)NC2=O)C(=O)c2ccccc21.
What is the InChIKey of 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid?
The InChIKey is CFEPWKATAYKIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O6/c23-14-9-8-13(17(26)21-14)22-18(27)12-6-2-1-5-11(12)16(19(22)28)20-10-4-3-7-15(24)25/h1-2,5-6,13,16,20H,3-4,7-10H2,(H,24,25)(H,21,23,26).
What are the key properties of 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid?
5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid has a molecular weight of 387.39 g/mol, XLogP of 0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-4H-isoquinolin-4-yl]amino]pentanoic acid is sourced from PubChem (CID 175555486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).