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

C23H22N4O4 — CID 167715697

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNc4cccc5c4CCNC5)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H22N4O4/c28-20-7-6-19(21(29)26-20)27-22(30)16-5-4-13(10-17(16)23(27)31)11-25-18-3-1-2-14-12-24-9-8-15(14)18/h1-5,10,19,24-25H,6-9,11-12H2,(H,26,28,29)
InChIKeyIORJHAYRXJSGAU-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.35
Rot. Bonds4

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

2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione (PubChem CID 167715697) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione
PubChem CID167715697
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(CNc4cccc5c4CCNC5)cc3C2=O)C(=O)N1
InChIInChI=1S/C23H22N4O4/c28-20-7-6-19(21(29)26-20)27-22(30)16-5-4-13(10-17(16)23(27)31)11-25-18-3-1-2-14-12-24-9-8-15(14)18/h1-5,10,19,24-25H,6-9,11-12H2,(H,26,28,29)
InChIKeyIORJHAYRXJSGAU-UHFFFAOYSA-N
XLogP1.35
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione with MolForge

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Related Compounds

5-[(2,3-dihydro-1H-isoindol-4-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731075
2-(2,6-dioxopiperidin-3-yl)-5-[(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-ylamino)methyl]isoindole-1,3-dione
CID 167716432
5-[[(2-amino-3-pyridinyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733333
5-[[2-(1-amino-2,2-difluorocyclopropyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720617
4-[(2,3-dihydro-1H-isoindol-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736448
5-[[2,3-dihydro-1H-isoindol-4-ylmethyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167715437
5-[[(6-amino-2-pyridinyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733851
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R)-pyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167717864
5-[(2,3-dihydro-1H-isoindol-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720390
5-[[3-(2-aminoethyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737331
5-[[(4-amino-2-methylbutan-2-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737722

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione (CID 167715697) is 2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(CNc4cccc5c4CCNC5)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione?
The InChIKey is IORJHAYRXJSGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c28-20-7-6-19(21(29)26-20)27-22(30)16-5-4-13(10-17(16)23(27)31)11-25-18-3-1-2-14-12-24-9-8-15(14)18/h1-5,10,19,24-25H,6-9,11-12H2,(H,26,28,29).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione has a molecular weight of 418.45 g/mol, XLogP of 1.35, 4 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-[(1,2,3,4-tetrahydroisoquinolin-5-ylamino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 167715697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).