3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride

C18H24Cl2N4O3 — CID 167723330

IUPAC3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
SMILESCl.Cl.O=C1CCC(N2Cc3c(CN4CCNCC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C18H22N4O3.2ClH/c23-16-5-4-15(17(24)20-16)22-11-14-12(2-1-3-13(14)18(22)25)10-21-8-6-19-7-9-21;;/h1-3,15,19H,4-11H2,(H,20,23,24);2*1H
InChIKeyINEXNBJRUFAKEC-UHFFFAOYSA-N
MW415.32 g/mol
LogP0.70
Rot. Bonds3

About 3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride

3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride (PubChem CID 167723330) has the molecular formula C18H24Cl2N4O3 and a molecular weight of 415.32 g/mol. Its IUPAC name is 3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride.

Molecular Properties

Compound Name3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
PubChem CID167723330
Molecular FormulaC18H24Cl2N4O3
Molecular Weight415.32 g/mol
Exact Mass414.12
IUPAC Name3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
SMILESCl.Cl.O=C1CCC(N2Cc3c(CN4CCNCC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C18H22N4O3.2ClH/c23-16-5-4-15(17(24)20-16)22-11-14-12(2-1-3-13(14)18(22)25)10-21-8-6-19-7-9-21;;/h1-3,15,19H,4-11H2,(H,20,23,24);2*1H
InChIKeyINEXNBJRUFAKEC-UHFFFAOYSA-N
XLogP0.70
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride with MolForge

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Related Compounds

3-[7-[[4-(azocan-5-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734383
3-[7-[[6-(hydroxymethyl)-1,4-diazepan-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730033
3-[3-oxo-7-[(2-piperazin-1-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738612
3-[3-oxo-7-[(3-piperidin-4-ylpyrrolidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723587
3-[7-[[4-(1-aminocyclopropyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735464
3-[7-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732257
3-[7-[[3-(fluoromethyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717343
3-[7-[[4-(3-hydroxypyrrolidin-3-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721635
3-[7-[[4-amino-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715820
3-[3-oxo-7-[(2-piperidin-4-ylmorpholin-4-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717233
3-[7-(1,4-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726631
3-[7-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740428

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
The IUPAC name of 3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride (CID 167723330) is 3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride.
What is the SMILES notation for 3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
The canonical SMILES for 3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride is Cl.Cl.O=C1CCC(N2Cc3c(CN4CCNCC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
The InChIKey is INEXNBJRUFAKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3.2ClH/c23-16-5-4-15(17(24)20-16)22-11-14-12(2-1-3-13(14)18(22)25)10-21-8-6-19-7-9-21;;/h1-3,15,19H,4-11H2,(H,20,23,24);2*1H.
What are the key properties of 3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride has a molecular weight of 415.32 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride is sourced from PubChem (CID 167723330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).