2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione

C23H24N6O4 — CID 167741589

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNc4ccc(N5CCNCC5)cn4)c3C2=O)C(=O)N1
InChIInChI=1S/C23H24N6O4/c30-19-7-5-17(21(31)27-19)29-22(32)16-3-1-2-14(20(16)23(29)33)12-25-18-6-4-15(13-26-18)28-10-8-24-9-11-28/h1-4,6,13,17,24H,5,7-12H2,(H,25,26)(H,27,30,31)
InChIKeyXXTSAWBDVKYLRR-UHFFFAOYSA-N
MW448.48 g/mol
LogP0.50
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione (PubChem CID 167741589) has the molecular formula C23H24N6O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione
PubChem CID167741589
Molecular FormulaC23H24N6O4
Molecular Weight448.48 g/mol
Exact Mass448.19
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNc4ccc(N5CCNCC5)cn4)c3C2=O)C(=O)N1
InChIInChI=1S/C23H24N6O4/c30-19-7-5-17(21(31)27-19)29-22(32)16-3-1-2-14(20(16)23(29)33)12-25-18-6-4-15(13-26-18)28-10-8-24-9-11-28/h1-4,6,13,17,24H,5,7-12H2,(H,25,26)(H,27,30,31)
InChIKeyXXTSAWBDVKYLRR-UHFFFAOYSA-N
XLogP0.50
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-3-pyridinyl)amino]methyl]isoindole-1,3-dione
CID 167730329
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperidin-4-yl-1H-pyrazol-3-yl)amino]methyl]isoindole-1,3-dione
CID 167730434
4-[[4-(6-amino-3-pyridinyl)piperazin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168871205
4-[[4-(4-aminopiperidin-1-yl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167722396
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-pyrrolidin-3-yl-1H-1,2,4-triazol-3-yl)amino]methyl]isoindole-1,3-dione
CID 167722892
2-(2,6-dioxopiperidin-3-yl)-4-[[(4-piperazin-1-ylcyclohexyl)amino]methyl]isoindole-1,3-dione
CID 167725912
4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849
4-[[(5-amino-1-methylpyrazol-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739086
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperidin-4-yl-1,3,4-oxadiazol-2-yl)amino]methyl]isoindole-1,3-dione
CID 167720947
2-(2,6-dioxopiperidin-3-yl)-4-[[(2-pyrrolidin-3-yloxypyrimidin-4-yl)amino]methyl]isoindole-1,3-dione
CID 167737708
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(2-piperidin-4-ylethyl)piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167718533
4-[(7,7-dimethyl-1,4-diazepan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167717168

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione (CID 167741589) is 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CNc4ccc(N5CCNCC5)cn4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione?
The InChIKey is XXTSAWBDVKYLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4/c30-19-7-5-17(21(31)27-19)29-22(32)16-3-1-2-14(20(16)23(29)33)12-25-18-6-4-15(13-26-18)28-10-8-24-9-11-28/h1-4,6,13,17,24H,5,7-12H2,(H,25,26)(H,27,30,31).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione has a molecular weight of 448.48 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-2-pyridinyl)amino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167741589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).