3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

C16H16ClN3O3 — CID 155292346

IUPAC3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.NCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C16H15N3O3.ClH/c17-8-2-4-10-3-1-5-11-12(10)9-19(16(11)22)13-6-7-14(20)18-15(13)21;/h1,3,5,13H,6-9,17H2,(H,18,20,21);1H
InChIKeyKPXSZKRHJMAJFI-UHFFFAOYSA-N
MW333.78 g/mol
LogP0.18
Rot. Bonds1

About 3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 155292346) has the molecular formula C16H16ClN3O3 and a molecular weight of 333.78 g/mol. Its IUPAC name is 3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
PubChem CID155292346
Molecular FormulaC16H16ClN3O3
Molecular Weight333.78 g/mol
Exact Mass333.09
IUPAC Name3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.NCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C16H15N3O3.ClH/c17-8-2-4-10-3-1-5-11-12(10)9-19(16(11)22)13-6-7-14(20)18-15(13)21;/h1,3,5,13H,6-9,17H2,(H,18,20,21);1H
InChIKeyKPXSZKRHJMAJFI-UHFFFAOYSA-N
XLogP0.18
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.78
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride with MolForge

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Related Compounds

4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
3-[7-[4-(2-aminoethoxy)but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156882728
3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166589
3-[7-(11-hydroxyundec-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171835945
3-[7-[5-(methylamino)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166594196
3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162486102
3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175758337
11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoic acid
CID 155195041
3-[3-oxo-7-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175977009
CID 145384649
CID 145384649
3-[7-(3,3-diethoxyprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172845372
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976

Frequently Asked Questions

What is the IUPAC name of 3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (CID 155292346) is 3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is Cl.NCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The InChIKey is KPXSZKRHJMAJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3.ClH/c17-8-2-4-10-3-1-5-11-12(10)9-19(16(11)22)13-6-7-14(20)18-15(13)21;/h1,3,5,13H,6-9,17H2,(H,18,20,21);1H.
What are the key properties of 3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 333.78 g/mol, XLogP of 0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 155292346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).