2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride

C20H25ClN4O4 — CID 171705598

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride
SMILESCN(CC1CCNCC1)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.Cl
InChIInChI=1S/C20H24N4O4.ClH/c1-23(11-12-6-8-21-9-7-12)13-2-3-14-15(10-13)20(28)24(19(14)27)16-4-5-17(25)22-18(16)26;/h2-3,10,12,16,21H,4-9,11H2,1H3,(H,22,25,26);1H
InChIKeyAXRUXHHKEQKLPR-UHFFFAOYSA-N
MW420.90 g/mol
LogP0.95
Rot. Bonds4

About 2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride

2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride (PubChem CID 171705598) has the molecular formula C20H25ClN4O4 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride
PubChem CID171705598
Molecular FormulaC20H25ClN4O4
Molecular Weight420.90 g/mol
Exact Mass420.16
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride
SMILESCN(CC1CCNCC1)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.Cl
InChIInChI=1S/C20H24N4O4.ClH/c1-23(11-12-6-8-21-9-7-12)13-2-3-14-15(10-13)20(28)24(19(14)27)16-4-5-17(25)22-18(16)26;/h2-3,10,12,16,21H,4-9,11H2,1H3,(H,22,25,26);1H
InChIKeyAXRUXHHKEQKLPR-UHFFFAOYSA-N
XLogP0.95
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 50.95
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

2-(2,6-dioxopiperidin-3-yl)-5-fluoro-6-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride
CID 171705568
5-(dimethylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 159256748
2-(2,6-dioxopiperidin-3-yl)-5-[2-methoxyethyl(methyl)amino]isoindole-1,3-dione
CID 175658480
2-(2,6-dioxopiperidin-3-yl)-5-[methyl(pyridin-2-ylmethyl)amino]isoindole-1,3-dione
CID 175661564
5-[[(1S,6S)-6-aminocyclohex-3-en-1-yl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 162331189
5-[[(1R,2S)-2-(dimethylamino)cyclohexyl]-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 150341091
2-(2,6-dioxopiperidin-3-yl)-5-piperidin-4-ylisoindole-1,3-dione;ethane
CID 142367515
2-(2,6-dioxopiperidin-3-yl)-4-[methyl(pyrrolidin-3-ylmethyl)amino]isoindole-1,3-dione
CID 171158422
5-[[5-azaspiro[2.5]octan-8-yl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728945
2-(2,6-dioxopiperidin-3-yl)-5-[methyl-[2-(methylamino)cyclopentyl]amino]isoindole-1,3-dione
CID 151397660
5-[(3-acetylcyclobutyl)-methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 170129715
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione
CID 165137740

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride (CID 171705598) is 2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride is CN(CC1CCNCC1)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.Cl.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride?
The InChIKey is AXRUXHHKEQKLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4.ClH/c1-23(11-12-6-8-21-9-7-12)13-2-3-14-15(10-13)20(28)24(19(14)27)16-4-5-17(25)22-18(16)26;/h2-3,10,12,16,21H,4-9,11H2,1H3,(H,22,25,26);1H.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride?
2-(2,6-dioxopiperidin-3-yl)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride has a molecular weight of 420.90 g/mol, XLogP of 0.95, 4 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)-5-[methyl(piperidin-4-ylmethyl)amino]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 171705598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).