2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione

C25H26N4O4 — CID 167742391

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNCCC4Cc5ccccc5CN4)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H26N4O4/c30-22-8-7-21(23(31)28-22)29-24(32)19-6-5-15(11-20(19)25(29)33)13-26-10-9-18-12-16-3-1-2-4-17(16)14-27-18/h1-6,11,18,21,26-27H,7-10,12-14H2,(H,28,30,31)
InChIKeyIUEXVSKHTAAMRQ-UHFFFAOYSA-N
MW446.51 g/mol
LogP1.28
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione (PubChem CID 167742391) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione
PubChem CID167742391
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNCCC4Cc5ccccc5CN4)cc3C2=O)C(=O)N1
InChIInChI=1S/C25H26N4O4/c30-22-8-7-21(23(31)28-22)29-24(32)19-6-5-15(11-20(19)25(29)33)13-26-10-9-18-12-16-3-1-2-4-17(16)14-27-18/h1-6,11,18,21,26-27H,7-10,12-14H2,(H,28,30,31)
InChIKeyIUEXVSKHTAAMRQ-UHFFFAOYSA-N
XLogP1.28
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.28
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

3-[3-oxo-6-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718095
5-[(2,3-dihydro-1H-isoindol-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720390
5-[(2,3-dihydro-1H-isoindol-4-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731075
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128
5-[[(4-amino-4-methylpentyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716317
2-(2,6-dioxopiperidin-3-yl)-5-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]isoindole-1,3-dione
CID 167715625
5-[[(4,4-difluoropyrrolidin-2-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731728
5-[[[(1R,2R)-2-aminocyclobutyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738259
5-[(2-azabicyclo[2.2.1]heptan-4-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724756
2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione
CID 167715697
5-[[[(2R)-2-amino-3-methylbutyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728846
5-[[(3-aminooxetan-3-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731483

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione (CID 167742391) is 2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNCCC4Cc5ccccc5CN4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione?
The InChIKey is IUEXVSKHTAAMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c30-22-8-7-21(23(31)28-22)29-24(32)19-6-5-15(11-20(19)25(29)33)13-26-10-9-18-12-16-3-1-2-4-17(16)14-27-18/h1-6,11,18,21,26-27H,7-10,12-14H2,(H,28,30,31).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione has a molecular weight of 446.51 g/mol, XLogP of 1.28, 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)-5-[[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethylamino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167742391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).