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

C21H26Cl2N6O3 — CID 171705616

IUPAC3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
SMILESCl.Cl.O=C1CCC(N2Cc3c(cccc3-n3cc(CC4CCNCC4)nn3)C2=O)C(=O)N1
InChIInChI=1S/C21H24N6O3.2ClH/c28-19-5-4-18(20(29)23-19)26-12-16-15(21(26)30)2-1-3-17(16)27-11-14(24-25-27)10-13-6-8-22-9-7-13;;/h1-3,11,13,18,22H,4-10,12H2,(H,23,28,29);2*1H
InChIKeyBNPQYJKOORGUIQ-UHFFFAOYSA-N
MW481.38 g/mol
LogP1.41
Rot. Bonds4

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

3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride (PubChem CID 171705616) has the molecular formula C21H26Cl2N6O3 and a molecular weight of 481.38 g/mol. Its IUPAC name is 3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride.

Molecular Properties

Compound Name3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
PubChem CID171705616
Molecular FormulaC21H26Cl2N6O3
Molecular Weight481.38 g/mol
Exact Mass480.14
IUPAC Name3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
SMILESCl.Cl.O=C1CCC(N2Cc3c(cccc3-n3cc(CC4CCNCC4)nn3)C2=O)C(=O)N1
InChIInChI=1S/C21H24N6O3.2ClH/c28-19-5-4-18(20(29)23-19)26-12-16-15(21(26)30)2-1-3-17(16)27-11-14(24-25-27)10-13-6-8-22-9-7-13;;/h1-3,11,13,18,22H,4-10,12H2,(H,23,28,29);2*1H
InChIKeyBNPQYJKOORGUIQ-UHFFFAOYSA-N
XLogP1.41
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 51.41
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-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171705617
3-[3-oxo-7-[4-[(2S)-piperidin-2-yl]triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 166423035
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-ylpiperidin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171491722
3-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67335453
3-[3-oxo-7-(piperazin-1-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride
CID 167723330
3-[7-[4-(3-methoxypyrrolidine-1-carbonyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167931240
3-[6-[4-(oxan-4-ylmethyl)triazol-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167976924
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
(3R)-3-(3-oxo-7-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 175756568
3-[7-[(azepan-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716749
3-[3-oxo-7-[(2-piperazin-1-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738612

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
The IUPAC name of 3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride (CID 171705616) is 3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride.
What is the SMILES notation for 3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
The canonical SMILES for 3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride is Cl.Cl.O=C1CCC(N2Cc3c(cccc3-n3cc(CC4CCNCC4)nn3)C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
The InChIKey is BNPQYJKOORGUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3.2ClH/c28-19-5-4-18(20(29)23-19)26-12-16-15(21(26)30)2-1-3-17(16)27-11-14(24-25-27)10-13-6-8-22-9-7-13;;/h1-3,11,13,18,22H,4-10,12H2,(H,23,28,29);2*1H.
What are the key properties of 3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride?
3-[3-oxo-7-[4-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride has a molecular weight of 481.38 g/mol, XLogP of 1.41, 4 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-(piperidin-4-ylmethyl)triazol-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione;dihydrochloride is sourced from PubChem (CID 171705616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).