4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

C13H11N3O4 — CID 140915199

IUPAC4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILES[2H]c1c([2H])c(N)c2c(c1[2H])C(=O)N([C@]1([2H])C(=O)NC(=O)C([2H])([2H])C1([2H])[2H])C2=O
InChIInChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)/t8-/m0/s1/i1D,2D,3D,4D2,5D2,8D
InChIKeyUVSMNLNDYGZFPF-VIIHBXRESA-N
MW281.30 g/mol
LogP-0.33
Rot. Bonds1

About 4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione

4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (PubChem CID 140915199) has the molecular formula C13H11N3O4 and a molecular weight of 281.30 g/mol. Its IUPAC name is 4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
PubChem CID140915199
Molecular FormulaC13H11N3O4
Molecular Weight281.30 g/mol
Exact Mass281.13
IUPAC Name4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILES[2H]c1c([2H])c(N)c2c(c1[2H])C(=O)N([C@]1([2H])C(=O)NC(=O)C([2H])([2H])C1([2H])[2H])C2=O
InChIInChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)/t8-/m0/s1/i1D,2D,3D,4D2,5D2,8D
InChIKeyUVSMNLNDYGZFPF-VIIHBXRESA-N
XLogP-0.33
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

4-amino-2-[(3R)-3,4,4-trideuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 57388221
5-(7-amino-4,5,6-trideuterio-3-oxo-1H-isoindol-2-yl)-3,3,4,4-tetradeuteriopiperidine-2,6-dione
CID 46208616
(3S)-3-(7-amino-4,6-dideuterio-5-fluoro-3-oxo-1H-isoindol-2-yl)-3,4,4,5,5-pentadeuteriopiperidine-2,6-dione
CID 140817631
(3S)-3-(7-amino-1,1-dideuterio-5-fluoro-3-oxoisoindol-2-yl)-3,4,4,5,5-pentadeuteriopiperidine-2,6-dione
CID 140817522
(3R)-3-(7-amino-1,1,4,5,6-pentadeuterio-3-oxoisoindol-2-yl)piperidine-2,6-dione
CID 140915044
3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140818038
2-[(3R)-3-deuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 45101957
(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
3,3,4,4,5-pentadeuterio-5-[4,5,6-trideuterio-3-oxo-7-[[2,3,5-trideuterio-6-fluoro-4-(morpholin-4-ylmethyl)phenyl]methylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140817276
3,3,4,4-tetradeuterio-5-[1,1,4,5,6-pentadeuterio-7-[dideuterio-[2,3,5,6-tetradeuterio-4-[dideuterio-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione
CID 140915130
3-(7-amino-1,5,6-trideuterio-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 88575837
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176

Frequently Asked Questions

What is the IUPAC name of 4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione (CID 140915199) is 4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is [2H]c1c([2H])c(N)c2c(c1[2H])C(=O)N([C@]1([2H])C(=O)NC(=O)C([2H])([2H])C1([2H])[2H])C2=O.
What is the InChIKey of 4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
The InChIKey is UVSMNLNDYGZFPF-VIIHBXRESA-N. The full InChI is InChI=1S/C13H11N3O4/c14-7-3-1-2-6-10(7)13(20)16(12(6)19)8-4-5-9(17)15-11(8)18/h1-3,8H,4-5,14H2,(H,15,17,18)/t8-/m0/s1/i1D,2D,3D,4D2,5D2,8D.
What are the key properties of 4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione?
4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione has a molecular weight of 281.30 g/mol, XLogP of -0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5,6,7-trideuterio-2-[(3S)-3,4,4,5,5-pentadeuterio-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 140915199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).