3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

C20H23ClN4O3 — CID 171508952

IUPAC3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.O=C1CCC(N2Cc3cc(C#CCN4CCNCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H22N4O3.ClH/c25-18-6-5-17(19(26)22-18)24-13-15-12-14(3-4-16(15)20(24)27)2-1-9-23-10-7-21-8-11-23;/h3-4,12,17,21H,5-11,13H2,(H,22,25,26);1H
InChIKeyRTOJNFKKGQVSGQ-UHFFFAOYSA-N
MW402.88 g/mol
LogP0.13
Rot. Bonds2

About 3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 171508952) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
PubChem CID171508952
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.O=C1CCC(N2Cc3cc(C#CCN4CCNCC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C20H22N4O3.ClH/c25-18-6-5-17(19(26)22-18)24-13-15-12-14(3-4-16(15)20(24)27)2-1-9-23-10-7-21-8-11-23;/h3-4,12,17,21H,5-11,13H2,(H,22,25,26);1H
InChIKeyRTOJNFKKGQVSGQ-UHFFFAOYSA-N
XLogP0.13
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(3-bromoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134489375
2-(2,6-dioxopiperidin-3-yl)-5-(3-piperazin-1-ylprop-1-ynyl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175986991
3-[6-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165369374
3-(5-fluoro-3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
CID 155229339
3-[3-oxo-6-[4-(2-piperazin-1-ylethyl)piperidin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154670400
4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide
CID 177318218
3-[3-oxo-6-[4-(3-trimethylsilylprop-2-ynyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165175926
2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl azetidine-1-carboxylate
CID 171772382
3-[6-[8-(1-adamantylamino)oct-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156788849
3-[6-[3-[1-(cyclohexanecarbonyl)piperidin-4-yl]oxyprop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177052347
2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 170309836
tert-butyl 2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]acetate
CID 171508905

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (CID 171508952) is 3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is Cl.O=C1CCC(N2Cc3cc(C#CCN4CCNCC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The InChIKey is RTOJNFKKGQVSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3.ClH/c25-18-6-5-17(19(26)22-18)24-13-15-12-14(3-4-16(15)20(24)27)2-1-9-23-10-7-21-8-11-23;/h3-4,12,17,21H,5-11,13H2,(H,22,25,26);1H.
What are the key properties of 3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-6-(3-piperazin-1-ylprop-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 171508952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).