[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride

C20H16ClN3O6 — CID 57399709

IUPAC[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride
SMILESCl.O=C(OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)c1cccnc1
InChIInChI=1S/C20H15N3O6.ClH/c24-16-8-7-15(23-17(25)13-5-1-2-6-14(13)18(23)26)19(27)22(16)11-29-20(28)12-4-3-9-21-10-12;/h1-6,9-10,15H,7-8,11H2;1H
InChIKeyINOABVHQKAQRQG-UHFFFAOYSA-N
MW429.82 g/mol
LogP1.43
Rot. Bonds4

About [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride

[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride (PubChem CID 57399709) has the molecular formula C20H16ClN3O6 and a molecular weight of 429.82 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride
PubChem CID57399709
Molecular FormulaC20H16ClN3O6
Molecular Weight429.82 g/mol
Exact Mass429.07
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride
SMILESCl.O=C(OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)c1cccnc1
InChIInChI=1S/C20H15N3O6.ClH/c24-16-8-7-15(23-17(25)13-5-1-2-6-14(13)18(23)26)19(27)22(16)11-29-20(28)12-4-3-9-21-10-12;/h1-6,9-10,15H,7-8,11H2;1H
InChIKeyINOABVHQKAQRQG-UHFFFAOYSA-N
XLogP1.43
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.82
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589418
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate
CID 57392768
3,3-Dimethylbutan-2-yl 2-[3-(1,3-dioxoisoindol-2-yl)propyl]-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44408491
[3-(1,3-Dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-2-carboxylate
CID 57394497
(1,3-Dioxoisoindol-2-yl)methyl 6-chloropyridine-3-carboxylate
CID 9106946
Benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589417
(1,3-Dioxoisoindol-2-yl)methyl 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 8895632
Benzyl 4-(2-oxo-2-pyridin-3-ylacetyl)piperazine-1-carboxylate
CID 53383792
3-[3-[4-(pyridine-4-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;hydrochloride
CID 177638156
3-[3-[4-(pyridine-3-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;hydrochloride
CID 177654617
3-[3-[4-(pyridine-2-carbonyl)piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;hydrochloride
CID 177660748
1-{2-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)oxy]ethyl}-3-(ethoxycarbonyl)pyridinium
CID 853068

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride (CID 57399709) is [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride is Cl.O=C(OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)c1cccnc1.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride?
The InChIKey is INOABVHQKAQRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6.ClH/c24-16-8-7-15(23-17(25)13-5-1-2-6-14(13)18(23)26)19(27)22(16)11-29-20(28)12-4-3-9-21-10-12;/h1-6,9-10,15H,7-8,11H2;1H.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride?
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride has a molecular weight of 429.82 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 57399709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).