2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione

C21H26N4O4 — CID 167732427

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNCCC4CCCCN4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O4/c26-17-8-7-16(19(27)24-17)25-20(28)15-6-3-4-13(18(15)21(25)29)12-22-11-9-14-5-1-2-10-23-14/h3-4,6,14,16,22-23H,1-2,5,7-12H2,(H,24,26,27)
InChIKeySOKJLJJFGUVOOM-UHFFFAOYSA-N
MW398.46 g/mol
LogP0.71
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione (PubChem CID 167732427) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione
PubChem CID167732427
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNCCC4CCCCN4)c3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O4/c26-17-8-7-16(19(27)24-17)25-20(28)15-6-3-4-13(18(15)21(25)29)12-22-11-9-14-5-1-2-10-23-14/h3-4,6,14,16,22-23H,1-2,5,7-12H2,(H,24,26,27)
InChIKeySOKJLJJFGUVOOM-UHFFFAOYSA-N
XLogP0.71
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[[[(2R)-pyrrolidin-2-yl]methylamino]methyl]isoindole-1,3-dione
CID 167725576
2-(2,6-dioxopiperidin-3-yl)-4-[[4-[2-[(2S)-pyrrolidin-2-yl]ethyl]piperidin-1-yl]methyl]isoindole-1,3-dione
CID 167742421
2-(2,6-dioxopiperidin-3-yl)-4-[[1-[(2R)-pyrrolidin-2-yl]ethylamino]methyl]isoindole-1,3-dione
CID 167734548
2-(2,6-dioxopiperidin-3-yl)-4-[(2-pyrrolidin-3-yloxyethylamino)methyl]isoindole-1,3-dione
CID 167723378
4-[[[(3aR,6aR)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[b]pyrrol-3a-yl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729800
4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724884
4-[[3-(2-aminoethoxy)propylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735926
4-[[2-[2-(2-aminoethoxy)ethoxy]ethylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741043
4-[[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167734587
4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849
4-[[3-[(4S)-2,2-dimethyl-1,3-oxazolidin-4-yl]propylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736280
4-[(1,2,3,4,5,6,7,7a-octahydrocyclopenta[b]pyridin-4a-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167719403

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione (CID 167732427) is 2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CNCCC4CCCCN4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione?
The InChIKey is SOKJLJJFGUVOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c26-17-8-7-16(19(27)24-17)25-20(28)15-6-3-4-13(18(15)21(25)29)12-22-11-9-14-5-1-2-10-23-14/h3-4,6,14,16,22-23H,1-2,5,7-12H2,(H,24,26,27).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione has a molecular weight of 398.46 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[(2-piperidin-2-ylethylamino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 167732427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).