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

C20H15N3O6 — CID 57392768

IUPAC[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate
SMILESO=C(OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)c1ccncc1
InChIInChI=1S/C20H15N3O6/c24-16-6-5-15(23-17(25)13-3-1-2-4-14(13)18(23)26)19(27)22(16)11-29-20(28)12-7-9-21-10-8-12/h1-4,7-10,15H,5-6,11H2
InChIKeyRHCVUPZBMQSRQO-UHFFFAOYSA-N
MW393.36 g/mol
LogP1.01
Rot. Bonds4

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

[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate (PubChem CID 57392768) has the molecular formula C20H15N3O6 and a molecular weight of 393.36 g/mol. Its IUPAC name is [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate.

Molecular Properties

Compound Name[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate
PubChem CID57392768
Molecular FormulaC20H15N3O6
Molecular Weight393.36 g/mol
Exact Mass393.10
IUPAC Name[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate
SMILESO=C(OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)c1ccncc1
InChIInChI=1S/C20H15N3O6/c24-16-6-5-15(23-17(25)13-3-1-2-4-14(13)18(23)26)19(27)22(16)11-29-20(28)12-7-9-21-10-8-12/h1-4,7-10,15H,5-6,11H2
InChIKeyRHCVUPZBMQSRQO-UHFFFAOYSA-N
XLogP1.01
TPSA113.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate?
The IUPAC name of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate (CID 57392768) is [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate.
What is the SMILES notation for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate?
The canonical SMILES for [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate is O=C(OCN1C(=O)CCC(N2C(=O)c3ccccc3C2=O)C1=O)c1ccncc1.
What is the InChIKey of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate?
The InChIKey is RHCVUPZBMQSRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6/c24-16-6-5-15(23-17(25)13-3-1-2-4-14(13)18(23)26)19(27)22(16)11-29-20(28)12-7-9-21-10-8-12/h1-4,7-10,15H,5-6,11H2.
What are the key properties of [3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate?
[3-(1,3-dioxoisoindol-2-yl)-2,6-dioxopiperidin-1-yl]methyl pyridine-4-carboxylate has a molecular weight of 393.36 g/mol, XLogP of 1.01, 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-4-carboxylate is sourced from PubChem (CID 57392768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).