3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione

C13H14N4O4 — CID 91340958

IUPAC3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione
SMILESNc1cccc2c1C(N)(O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C13H14N4O4/c14-7-3-1-2-6-10(7)13(15,21)17(12(6)20)8-4-5-9(18)16-11(8)19/h1-3,8,21H,4-5,14-15H2,(H,16,18,19)
InChIKeyVLKVAIATTORSRI-UHFFFAOYSA-N
MW290.28 g/mol
LogP-1.41
Rot. Bonds1

About 3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione

3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione (PubChem CID 91340958) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione
PubChem CID91340958
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione
SMILESNc1cccc2c1C(N)(O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C13H14N4O4/c14-7-3-1-2-6-10(7)13(15,21)17(12(6)20)8-4-5-9(18)16-11(8)19/h1-3,8,21H,4-5,14-15H2,(H,16,18,19)
InChIKeyVLKVAIATTORSRI-UHFFFAOYSA-N
XLogP-1.41
TPSA138.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
CID 135349767
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;methanamine
CID 160955629
3-(4-amino-3-methylidene-1-oxoisoindol-2-yl)piperidine-2,6-dione
CID 154595724
4-amino-5-(7-amino-1,1-dihydroxy-3-oxoisoindol-2-yl)-3,3,4-trihydroxypiperidine-2,6-dione
CID 91055507
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
4-amino-2-[(3S)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;4-amino-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione;4,7-diamino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4,7-dichloro-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159696058
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 158795821
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620

Frequently Asked Questions

What is the IUPAC name of 3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione (CID 91340958) is 3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione is Nc1cccc2c1C(N)(O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione?
The InChIKey is VLKVAIATTORSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c14-7-3-1-2-6-10(7)13(15,21)17(12(6)20)8-4-5-9(18)16-11(8)19/h1-3,8,21H,4-5,14-15H2,(H,16,18,19).
What are the key properties of 3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione?
3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione has a molecular weight of 290.28 g/mol, XLogP of -1.41, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,7-diamino-1-hydroxy-3-oxoisoindol-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 91340958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).