3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

C20H23ClN6O3 — CID 166423035

IUPAC3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.O=C1CCC(N2Cc3c(cccc3-n3cc([C@@H]4CCCCN4)nn3)C2=O)C(=O)N1
InChIInChI=1S/C20H22N6O3.ClH/c27-18-8-7-17(19(28)22-18)25-10-13-12(20(25)29)4-3-6-16(13)26-11-15(23-24-26)14-5-1-2-9-21-14;/h3-4,6,11,14,17,21H,1-2,5,7-10H2,(H,22,27,28);1H/t14-,17?;/m0./s1
InChIKeyIPQLNPDLJKCVOF-CDCITTPHSA-N
MW430.90 g/mol
LogP1.26
Rot. Bonds3

About 3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride

3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 166423035) has the molecular formula C20H23ClN6O3 and a molecular weight of 430.90 g/mol. Its IUPAC name is 3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
PubChem CID166423035
Molecular FormulaC20H23ClN6O3
Molecular Weight430.90 g/mol
Exact Mass430.15
IUPAC Name3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
SMILESCl.O=C1CCC(N2Cc3c(cccc3-n3cc([C@@H]4CCCCN4)nn3)C2=O)C(=O)N1
InChIInChI=1S/C20H22N6O3.ClH/c27-18-8-7-17(19(28)22-18)25-10-13-12(20(25)29)4-3-6-16(13)26-11-15(23-24-26)14-5-1-2-9-21-14;/h3-4,6,11,14,17,21H,1-2,5,7-10H2,(H,22,27,28);1H/t14-,17?;/m0./s1
InChIKeyIPQLNPDLJKCVOF-CDCITTPHSA-N
XLogP1.26
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[4-(1-aminocyclobutyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167780386
3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 171705616
3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171705617
3-[3-oxo-5-(4-pyrrolidin-2-yltriazol-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167771460
3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167931240
3-(7-cyclopentyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146601936
methyl 6-[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]triazol-4-yl]-1H-indole-2-carboxylate
CID 167939195
3-[3-oxo-7-(4-piperidin-4-ylpiperidin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171491722
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]piperidine-4-carbaldehyde
CID 165136850
3-[3-oxo-7-(3-piperidin-1-ylazetidin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174065870
(3S)-3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 12044976
3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736879

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The IUPAC name of 3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride (CID 166423035) is 3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride.
What is the SMILES notation for 3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The canonical SMILES for 3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is Cl.O=C1CCC(N2Cc3c(cccc3-n3cc([C@@H]4CCCCN4)nn3)C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
The InChIKey is IPQLNPDLJKCVOF-CDCITTPHSA-N. The full InChI is InChI=1S/C20H22N6O3.ClH/c27-18-8-7-17(19(28)22-18)25-10-13-12(20(25)29)4-3-6-16(13)26-11-15(23-24-26)14-5-1-2-9-21-14;/h3-4,6,11,14,17,21H,1-2,5,7-10H2,(H,22,27,28);1H/t14-,17?;/m0./s1.
What are the key properties of 3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride?
3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 430.90 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 166423035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).