5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride

C21H29Cl2N5O4 — CID 166428469

IUPAC5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride
SMILESCl.Cl.NCCCCN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C21H27N5O4.2ClH/c22-7-1-2-8-24-9-11-25(12-10-24)14-3-4-15-16(13-14)21(30)26(20(15)29)17-5-6-18(27)23-19(17)28;;/h3-4,13,17H,1-2,5-12,22H2,(H,23,27,28);2*1H
InChIKeyNBQBPJUYKOADPU-UHFFFAOYSA-N
MW486.40 g/mol
LogP0.79
Rot. Bonds6

About 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride

5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride (PubChem CID 166428469) has the molecular formula C21H29Cl2N5O4 and a molecular weight of 486.40 g/mol. Its IUPAC name is 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride.

Molecular Properties

Compound Name5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride
PubChem CID166428469
Molecular FormulaC21H29Cl2N5O4
Molecular Weight486.40 g/mol
Exact Mass485.16
IUPAC Name5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride
SMILESCl.Cl.NCCCCN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C21H27N5O4.2ClH/c22-7-1-2-8-24-9-11-25(12-10-24)14-3-4-15-16(13-14)21(30)26(20(15)29)17-5-6-18(27)23-19(17)28;;/h3-4,13,17H,1-2,5-12,22H2,(H,23,27,28);2*1H
InChIKeyNBQBPJUYKOADPU-UHFFFAOYSA-N
XLogP0.79
TPSA116.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-(2-hydroxyethyl)piperazin-1-yl]isoindole-1,3-dione
CID 134414030
2-(2,6-dioxopiperidin-3-yl)-5-(4-hept-6-enylpiperazin-1-yl)isoindole-1,3-dione
CID 176967673
5-[4-(2-aminoethyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetaldehyde
CID 175987001
5-(azetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 164846090
2-(2,6-dioxopiperidin-3-yl)-5-(4-methylpiperazin-1-yl)isoindole-1,3-dione;ethane
CID 171786631
5-[4-[2-[2-[2-[2-(4-bromophenoxy)ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 135147055
2-[(3S)-2,6-dioxopiperidin-3-yl]-5-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]piperazin-1-yl]isoindole-1,3-dione
CID 170836142
2-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylisoindole-1,3-dione
CID 134413720
2-(2,6-dioxopiperidin-3-yl)-5-(8-pentyl-2,8-diazaspiro[4.5]decan-2-yl)isoindole-1,3-dione
CID 156729472
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
CID 165136867
3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid
CID 146404495
[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl] 2,2,2-trifluoroacetate
CID 162482472

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride?
The IUPAC name of 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride (CID 166428469) is 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride.
What is the SMILES notation for 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride?
The canonical SMILES for 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride is Cl.Cl.NCCCCN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride?
The InChIKey is NBQBPJUYKOADPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4.2ClH/c22-7-1-2-8-24-9-11-25(12-10-24)14-3-4-15-16(13-14)21(30)26(20(15)29)17-5-6-18(27)23-19(17)28;;/h3-4,13,17H,1-2,5-12,22H2,(H,23,27,28);2*1H.
What are the key properties of 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride?
5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride has a molecular weight of 486.40 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-aminobutyl)piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride is sourced from PubChem (CID 166428469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).