2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione

C26H28N4O4 — CID 170002551

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CCCCC5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C26H28N4O4/c31-22-12-11-21(24(32)28-22)30-25(33)19-5-4-6-20(23(19)26(30)34)27-15-17-7-9-18(10-8-17)16-29-13-2-1-3-14-29/h4-10,21,27H,1-3,11-16H2,(H,28,31,32)
InChIKeyJAEXUSHKMWLERV-UHFFFAOYSA-N
MW460.53 g/mol
LogP2.69
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione (PubChem CID 170002551) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione
PubChem CID170002551
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CCCCC5)cc4)c3C2=O)C(=O)N1
InChIInChI=1S/C26H28N4O4/c31-22-12-11-21(24(32)28-22)30-25(33)19-5-4-6-20(23(19)26(30)34)27-15-17-7-9-18(10-8-17)16-29-13-2-1-3-14-29/h4-10,21,27H,1-3,11-16H2,(H,28,31,32)
InChIKeyJAEXUSHKMWLERV-UHFFFAOYSA-N
XLogP2.69
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(azonan-1-ylmethyl)phenyl]methylamino]-2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
CID 174350229
2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]phenyl]methylamino]isoindole-1,3-dione
CID 146195469
2-(2,6-dioxopiperidin-3-yl)-4-[[4-[[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methylamino]isoindole-1,3-dione
CID 146195269
4-[[4-[(2,2-dimethyl-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146195503
4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]benzamide
CID 175730464
4-[[4-[[3-(3,3-dimethylmorpholin-4-yl)azetidin-1-yl]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146195572
4-[[4-[[3-(2,2-dimethylmorpholin-4-yl)azetidin-1-yl]methyl]phenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146195418
2-(2,6-dioxopiperidin-3-yl)-4-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]methylamino]isoindole-1,3-dione
CID 165172648
2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione
CID 154689949
3-chloro-4-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]-5-fluorobenzonitrile
CID 146195545
4-(cyclooctylmethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170242906
4-[[4-(2-azaspiro[3.5]nonan-2-ylmethyl)-3-methylphenyl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146195379

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione (CID 170002551) is 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCc4ccc(CN5CCCCC5)cc4)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione?
The InChIKey is JAEXUSHKMWLERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4/c31-22-12-11-21(24(32)28-22)30-25(33)19-5-4-6-20(23(19)26(30)34)27-15-17-7-9-18(10-8-17)16-29-13-2-1-3-14-29/h4-10,21,27H,1-3,11-16H2,(H,28,31,32).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione has a molecular weight of 460.53 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 170002551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).