5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione

C13H13N3O3 — CID 88575828

IUPAC5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione
SMILES[2H]C1C(N2Cc3c(N)cccc3C2=O)C(=O)NC(=O)C1([2H])[2H]
InChIInChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/i4D,5D2
InChIKeyGOTYRUGSSMKFNF-GRRZFFPDSA-N
MW262.28 g/mol
LogP0.03
Rot. Bonds1

About 5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione

5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione (PubChem CID 88575828) has the molecular formula C13H13N3O3 and a molecular weight of 262.28 g/mol. Its IUPAC name is 5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione.

Molecular Properties

Compound Name5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione
PubChem CID88575828
Molecular FormulaC13H13N3O3
Molecular Weight262.28 g/mol
Exact Mass262.11
IUPAC Name5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione
SMILES[2H]C1C(N2Cc3c(N)cccc3C2=O)C(=O)NC(=O)C1([2H])[2H]
InChIInChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/i4D,5D2
InChIKeyGOTYRUGSSMKFNF-GRRZFFPDSA-N
XLogP0.03
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

(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;3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 25135307
5-(7-amino-4,5,6-trideuterio-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione
CID 46208616
3-(7-amino-5-deuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 88575829
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3,5-dihydroxybenzoic acid
CID 139147305
(5S)-5-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione
CID 140817295
(3S)-3-(7-amino-1,1-dideuterio-3-oxoisoindol-2-yl)-3-deuteriopiperidine-2,6-dione
CID 140915123
3-(7-amino-4,5-dideuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 46865765
4-amino-2-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 58525684
3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;carbanide;4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutanoic acid
CID 164997127
4-amino-2-(1-tert-butyl-6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 159559860
4-amino-2-iodo-3H-isoindol-1-one
CID 134313534

Frequently Asked Questions

What is the IUPAC name of 5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione?
The IUPAC name of 5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione (CID 88575828) is 5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione.
What is the SMILES notation for 5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione?
The canonical SMILES for 5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione is [2H]C1C(N2Cc3c(N)cccc3C2=O)C(=O)NC(=O)C1([2H])[2H].
What is the InChIKey of 5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione?
The InChIKey is GOTYRUGSSMKFNF-GRRZFFPDSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)/i4D,5D2.
What are the key properties of 5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione?
5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione has a molecular weight of 262.28 g/mol, XLogP of 0.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-amino-3-oxo-1H-isoindol-2-yl)-3,3,4-trideuteriopiperidine-2,6-dione is sourced from PubChem (CID 88575828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).