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

C17H17N3O3 — CID 177002953

IUPAC4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3cccc(N4CCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C17H17N3O3/c1-10-6-7-13(15(21)18-10)20-16(22)11-4-2-5-12(14(11)17(20)23)19-8-3-9-19/h2,4-5,13H,1,3,6-9H2,(H,18,21)
InChIKeyBRRRBTSIYABBTL-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.28
Rot. Bonds2

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

4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 177002953) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID177002953
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3cccc(N4CCC4)c3C2=O)C(=O)N1
InChIInChI=1S/C17H17N3O3/c1-10-6-7-13(15(21)18-10)20-16(22)11-4-2-5-12(14(11)17(20)23)19-8-3-9-19/h2,4-5,13H,1,3,6-9H2,(H,18,21)
InChIKeyBRRRBTSIYABBTL-UHFFFAOYSA-N
XLogP1.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
CID 145202026
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)-4-(3-oxoazetidin-1-yl)isoindole-1,3-dione
CID 166143101
4-(4-deuteriopiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 175829262
4-[4-(cyclohexylmethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177190859
2-(2,6-dioxopiperidin-3-yl)-4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 167431824
3-[2-(6-methylidene-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanal
CID 145256106
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
4-(3-tert-butylpyrrolidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162486083
tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazine-1-carboxylate
CID 135147127
5-bromo-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 174167920

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 177002953) is 4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3cccc(N4CCC4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is BRRRBTSIYABBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-10-6-7-13(15(21)18-10)20-16(22)11-4-2-5-12(14(11)17(20)23)19-8-3-9-19/h2,4-5,13H,1,3,6-9H2,(H,18,21).
What are the key properties of 4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 311.34 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 177002953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).