2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione

C23H22N4O4 — CID 167727601

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNc4ccc5c(c4)CNCC5)c3C2=O)C(=O)N1
InChIInChI=1S/C23H22N4O4/c28-19-7-6-18(21(29)26-19)27-22(30)17-3-1-2-14(20(17)23(27)31)12-25-16-5-4-13-8-9-24-11-15(13)10-16/h1-5,10,18,24-25H,6-9,11-12H2,(H,26,28,29)
InChIKeyQLRIYKYNDCLHQR-UHFFFAOYSA-N
MW418.45 g/mol
LogP1.35
Rot. Bonds4

About 2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione (PubChem CID 167727601) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione
PubChem CID167727601
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNc4ccc5c(c4)CNCC5)c3C2=O)C(=O)N1
InChIInChI=1S/C23H22N4O4/c28-19-7-6-18(21(29)26-19)27-22(30)17-3-1-2-14(20(17)23(27)31)12-25-16-5-4-13-8-9-24-11-15(13)10-16/h1-5,10,18,24-25H,6-9,11-12H2,(H,26,28,29)
InChIKeyQLRIYKYNDCLHQR-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'}

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Related Compounds

4-[(2,3-dihydro-1H-isoindol-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167736448
4-[[4-(2-aminoethyl)anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737085
4-[[4-[(1S)-1-aminoethyl]anilino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742268
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperazin-1-yl-3-pyridinyl)amino]methyl]isoindole-1,3-dione
CID 167730329
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-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione
CID 167728553
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724884
2-(2,6-dioxopiperidin-3-yl)-4-[[(5-piperidin-4-yl-1H-pyrazol-3-yl)amino]methyl]isoindole-1,3-dione
CID 167730434
4-[(2,3-dihydro-1H-indol-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167725202
4-[(azocan-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167735849
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione (CID 167727601) is 2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CNc4ccc5c(c4)CNCC5)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione?
The InChIKey is QLRIYKYNDCLHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c28-19-7-6-18(21(29)26-19)27-22(30)17-3-1-2-14(20(17)23(27)31)12-25-16-5-4-13-8-9-24-11-15(13)10-16/h1-5,10,18,24-25H,6-9,11-12H2,(H,26,28,29).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-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)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 167727601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).