[2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate

C26H25N5O6 — CID 170162075

About [2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate

[2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate (PubChem CID 170162075) has the molecular formula C26H25N5O6 and a molecular weight of 503.52 g/mol. Its IUPAC name is [2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate.

Molecular Properties

• Compound Name: [2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate
• PubChem CID: 170162075
• Molecular Formula: C26H25N5O6
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.18
• IUPAC Name: [2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate
• SMILES: O=CON1C(=O)CCC(N2Cc3cc(-c4cc(CN5CCCC5)c5c(n4)NC(=O)C5)ccc3C2=O)C1=O
• InChI: InChI=1S/C26H25N5O6/c32-14-37-31-23(34)6-5-21(26(31)36)30-13-16-9-15(3-4-18(16)25(30)35)20-10-17(12-29-7-1-2-8-29)19-11-22(33)28-24(19)27-20/h3-4,9-10,14,21H,1-2,5-8,11-13H2,(H,27,28,33)
• InChIKey: UPTXDUWAERWNRI-UHFFFAOYSA-N
• XLogP: 1.40
• TPSA: 129.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate?

The IUPAC name of [2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate (CID 170162075) is [2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate.

What is the SMILES notation for [2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate?

The canonical SMILES for [2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate is O=CON1C(=O)CCC(N2Cc3cc(-c4cc(CN5CCCC5)c5c(n4)NC(=O)C5)ccc3C2=O)C1=O.

What is the InChIKey of [2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate?

The InChIKey is UPTXDUWAERWNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O6/c32-14-37-31-23(34)6-5-21(26(31)36)30-13-16-9-15(3-4-18(16)25(30)35)20-10-17(12-29-7-1-2-8-29)19-11-22(33)28-24(19)27-20/h3-4,9-10,14,21H,1-2,5-8,11-13H2,(H,27,28,33).

What are the key properties of [2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate?

[2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate has a molecular weight of 503.52 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dioxo-3-[3-oxo-6-[2-oxo-4-(pyrrolidin-1-ylmethyl)-1,3-dihydropyrrolo[2,3-b]pyridin-6-yl]-1H-isoindol-2-yl]piperidin-1-yl] formate is sourced from PubChem (CID 170162075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).