5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C18H21N5O3 — CID 146420442

IUPAC5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(N)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C18H21N5O3/c1-11-2-5-15(16(24)20-11)23-17(25)13-4-3-12(10-14(13)18(23)26)21-6-8-22(19)9-7-21/h3-4,10,15H,1-2,5-9,19H2,(H,20,24)
InChIKeyAJXPAMKYCIWJSJ-UHFFFAOYSA-N
MW355.40 g/mol
LogP0.07
Rot. Bonds2

About 5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 146420442) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID146420442
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(N)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C18H21N5O3/c1-11-2-5-15(16(24)20-11)23-17(25)13-4-3-12(10-14(13)18(23)26)21-6-8-22(19)9-7-21/h3-4,10,15H,1-2,5-9,19H2,(H,20,24)
InChIKeyAJXPAMKYCIWJSJ-UHFFFAOYSA-N
XLogP0.07
TPSA98.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione
CID 162439055
5-amino-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 118527125
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
5-hydroxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 142596962
2-(2,6-dioxopiperidin-3-yl)-5-(4-methylpiperazin-1-yl)isoindole-1,3-dione;ethane
CID 171786631
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
4-(4-tert-butylpiperidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;5-(4-tert-butylpiperidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 163944023
2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione
CID 134414030
5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 166143316
5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 171829291
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione;ethane;prop-1-ene
CID 142368742
5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride
CID 166428469

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 146420442) is 5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CCN(N)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is AJXPAMKYCIWJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-11-2-5-15(16(24)20-11)23-17(25)13-4-3-12(10-14(13)18(23)26)21-6-8-22(19)9-7-21/h3-4,10,15H,1-2,5-9,19H2,(H,20,24).
What are the key properties of 5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 355.40 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminopiperazin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 146420442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).