4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate

C23H21N3O6 — CID 69248810

IUPAC4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate
SMILESO=C(OCCCCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)c1cccnc1
InChIInChI=1S/C23H21N3O6/c27-19-10-9-18(26-20(28)16-7-1-2-8-17(16)21(26)29)22(30)25(19)12-3-4-13-32-23(31)15-6-5-11-24-14-15/h1-2,5-8,11,14,18H,3-4,9-10,12-13H2
InChIKeyBNLLCSVJHDPQEK-UHFFFAOYSA-N
MW435.44 g/mol
LogP1.83
Rot. Bonds7

About 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate

4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate (PubChem CID 69248810) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate.

Molecular Properties

Compound Name4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate
PubChem CID69248810
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate
SMILESO=C(OCCCCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)c1cccnc1
InChIInChI=1S/C23H21N3O6/c27-19-10-9-18(26-20(28)16-7-1-2-8-17(16)21(26)29)22(30)25(19)12-3-4-13-32-23(31)15-6-5-11-24-14-15/h1-2,5-8,11,14,18H,3-4,9-10,12-13H2
InChIKeyBNLLCSVJHDPQEK-UHFFFAOYSA-N
XLogP1.83
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
methyl 3-(5,7-dioxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)benzoate
CID 659788
Methyl 1-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]indole-3-carboxylate
CID 2949967
Methyl 1-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]indole-3-carboxylate
CID 3155647
3,3-Dimethylbutan-2-yl 2-benzyl-8-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44408472
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
methyl 1-{2-[4-(ethoxycarbonyl)piperidin-1-yl]-2-oxoethyl}-1H-indole-3-carboxylate
CID 1088979
3,3-Dimethylbutan-2-yl 8-methyl-2-[3-[methyl(pyridine-4-carbonyl)amino]propyl]-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 44408692
Benzenesulfonic acid;[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-3-carboxylate
CID 54589417

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate?
The IUPAC name of 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate (CID 69248810) is 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate.
What is the SMILES notation for 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate?
The canonical SMILES for 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate is O=C(OCCCCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)c1cccnc1.
What is the InChIKey of 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate?
The InChIKey is BNLLCSVJHDPQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6/c27-19-10-9-18(26-20(28)16-7-1-2-8-17(16)21(26)29)22(30)25(19)12-3-4-13-32-23(31)15-6-5-11-24-14-15/h1-2,5-8,11,14,18H,3-4,9-10,12-13H2.
What are the key properties of 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate?
4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 1.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]butyl pyridine-3-carboxylate is sourced from PubChem (CID 69248810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).