5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C26H28N6O4 — CID 166143316

IUPAC5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ccc(N2CC(N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)cc1
InChIInChI=1S/C26H28N6O4/c27-16-1-3-17(4-2-16)31-14-19(15-31)30-11-9-29(10-12-30)18-5-6-20-21(13-18)26(36)32(25(20)35)22-7-8-23(33)28-24(22)34/h1-6,13,19,22H,7-12,14-15,27H2,(H,28,33,34)
InChIKeyBFCXBLQBQCKNBS-UHFFFAOYSA-N
MW488.55 g/mol
LogP0.68
Rot. Bonds4

About 5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166143316) has the molecular formula C26H28N6O4 and a molecular weight of 488.55 g/mol. Its IUPAC name is 5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID166143316
Molecular FormulaC26H28N6O4
Molecular Weight488.55 g/mol
Exact Mass488.22
IUPAC Name5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNc1ccc(N2CC(N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)cc1
InChIInChI=1S/C26H28N6O4/c27-16-1-3-17(4-2-16)31-14-19(15-31)30-11-9-29(10-12-30)18-5-6-20-21(13-18)26(36)32(25(20)35)22-7-8-23(33)28-24(22)34/h1-6,13,19,22H,7-12,14-15,27H2,(H,28,33,34)
InChIKeyBFCXBLQBQCKNBS-UHFFFAOYSA-N
XLogP0.68
TPSA119.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[4-[1-(4-nitrophenyl)azetidin-3-yl]piperazin-1-yl]isoindole-1,3-dione
CID 166143157
2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylazetidin-1-yl)isoindole-1,3-dione;ethane
CID 156709609
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156709713
2-(2,6-dioxopiperidin-3-yl)-5-[4-(4-ethynylcyclohexyl)piperazin-1-yl]isoindole-1,3-dione
CID 167459794
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
5-[3-[3-(diethylamino)azetidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 155358249
2-(2,6-dioxopiperidin-3-yl)-5-(3-iodopyrrolidin-1-yl)isoindole-1,3-dione
CID 155177559
2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-(hydroxymethyl)azetidin-1-yl]piperidin-1-yl]isoindole-1,3-dione
CID 156866954
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]azetidine-3-carbonitrile
CID 175765867
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]isoindole-1,3-dione
CID 162439055

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166143316) is 5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1ccc(N2CC(N3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)cc1.
What is the InChIKey of 5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is BFCXBLQBQCKNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4/c27-16-1-3-17(4-2-16)31-14-19(15-31)30-11-9-29(10-12-30)18-5-6-20-21(13-18)26(36)32(25(20)35)22-7-8-23(33)28-24(22)34/h1-6,13,19,22H,7-12,14-15,27H2,(H,28,33,34).
What are the key properties of 5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 488.55 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(4-aminophenyl)azetidin-3-yl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166143316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).