4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C17H18N4O4 — CID 175829262

IUPAC4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILES[2H]N1CCN(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C17H18N4O4/c22-13-5-4-12(15(23)19-13)21-16(24)10-2-1-3-11(14(10)17(21)25)20-8-6-18-7-9-20/h1-3,12,18H,4-9H2,(H,19,22,23)/i/hD
InChIKeyAPURBVBIOACKLC-DYCDLGHISA-N
MW343.36 g/mol
LogP-0.50
Rot. Bonds2

About 4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175829262) has the molecular formula C17H18N4O4 and a molecular weight of 343.36 g/mol. Its IUPAC name is 4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID175829262
Molecular FormulaC17H18N4O4
Molecular Weight343.36 g/mol
Exact Mass343.14
IUPAC Name4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILES[2H]N1CCN(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C17H18N4O4/c22-13-5-4-12(15(23)19-13)21-16(24)10-2-1-3-11(14(10)17(21)25)20-8-6-18-7-9-20/h1-3,12,18H,4-9H2,(H,19,22,23)/i/hD
InChIKeyAPURBVBIOACKLC-DYCDLGHISA-N
XLogP-0.50
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-(3-oxoazetidin-1-yl)isoindole-1,3-dione
CID 166143101
2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]acetaldehyde
CID 146599012
4-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride
CID 166428474
2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 167431824
4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162486083
4-[4-(cyclohexylmethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177190859
4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 177002953
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carboxylate
CID 135147127
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175829262) is 4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [2H]N1CCN(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is APURBVBIOACKLC-DYCDLGHISA-N. The full InChI is InChI=1S/C17H18N4O4/c22-13-5-4-12(15(23)19-13)21-16(24)10-2-1-3-11(14(10)17(21)25)20-8-6-18-7-9-20/h1-3,12,18H,4-9H2,(H,19,22,23)/i/hD.
What are the key properties of 4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 343.36 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175829262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).