2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione

C24H24N4O5 — CID 167728553

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNc4ccc(CO)c5c4CCNC5)c3C2=O)C(=O)N1
InChIInChI=1S/C24H24N4O5/c29-12-14-4-5-18(15-8-9-25-11-17(14)15)26-10-13-2-1-3-16-21(13)24(33)28(23(16)32)19-6-7-20(30)27-22(19)31/h1-5,19,25-26,29H,6-12H2,(H,27,30,31)
InChIKeyTVGZFOUPJYSUNB-UHFFFAOYSA-N
MW448.48 g/mol
LogP0.84
Rot. Bonds5

About 2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione (PubChem CID 167728553) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione
PubChem CID167728553
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(CNc4ccc(CO)c5c4CCNC5)c3C2=O)C(=O)N1
InChIInChI=1S/C24H24N4O5/c29-12-14-4-5-18(15-8-9-25-11-17(14)15)26-10-13-2-1-3-16-21(13)24(33)28(23(16)32)19-6-7-20(30)27-22(19)31/h1-5,19,25-26,29H,6-12H2,(H,27,30,31)
InChIKeyTVGZFOUPJYSUNB-UHFFFAOYSA-N
XLogP0.84
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(2,3-dihydro-1H-indol-4-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167725202
2-(2,6-dioxopiperidin-3-yl)-4-[(1,2,3,4-tetrahydroisoquinolin-7-ylamino)methyl]isoindole-1,3-dione
CID 167727601
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-4-(hydroxymethyl)benzamide
CID 71213468
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]cyclopropanecarboxamide
CID 10155135
N-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-2-naphthalen-1-ylacetamide
CID 58307176
2-(2,6-dioxopiperidin-3-yl)-4-[[[4-(hydroxymethyl)piperidin-4-yl]amino]methyl]isoindole-1,3-dione
CID 167738667
2-(2,6-dioxopiperidin-3-yl)-4-[[(1-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl)methylamino]methyl]isoindole-1,3-dione
CID 167723892
2-(2,6-dioxopiperidin-3-yl)-4-[[[1-(4-hydroxypiperidin-4-yl)cyclopropyl]amino]methyl]isoindole-1,3-dione
CID 167741601
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-[3-(hydroxymethyl)phenyl]urea
CID 58827288
4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724884
4-[[[(2S)-1-amino-3-hydroxypropan-2-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742462

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione (CID 167728553) is 2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CNc4ccc(CO)c5c4CCNC5)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione?
The InChIKey is TVGZFOUPJYSUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c29-12-14-4-5-18(15-8-9-25-11-17(14)15)26-10-13-2-1-3-16-21(13)24(33)28(23(16)32)19-6-7-20(30)27-22(19)31/h1-5,19,25-26,29H,6-12H2,(H,27,30,31).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione has a molecular weight of 448.48 g/mol, XLogP of 0.84, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[[8-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-5-yl]amino]methyl]isoindole-1,3-dione is sourced from PubChem (CID 167728553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).