6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid

C28H26N6O7 — CID 134413789

About 6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid

6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid (PubChem CID 134413789) has the molecular formula C28H26N6O7 and a molecular weight of 558.55 g/mol. Its IUPAC name is 6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid
• PubChem CID: 134413789
• Molecular Formula: C28H26N6O7
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.19
• IUPAC Name: 6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid
• SMILES: O=C1CCC(N2C(=O)c3ccc(OCCCCn4cc5c(n4)CN(c4ccc(C(=O)O)cn4)C5)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H26N6O7/c35-24-8-6-22(25(36)30-24)34-26(37)19-5-4-18(11-20(19)27(34)38)41-10-2-1-9-33-14-17-13-32(15-21(17)31-33)23-7-3-16(12-29-23)28(39)40/h3-5,7,11-12,14,22H,1-2,6,8-10,13,15H2,(H,39,40)(H,30,35,36)
• InChIKey: LTGGWDBFWVHXGF-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 164.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid (CID 134413789) is 6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid is O=C1CCC(N2C(=O)c3ccc(OCCCCn4cc5c(n4)CN(c4ccc(C(=O)O)cn4)C5)cc3C2=O)C(=O)N1.

What is the InChIKey of 6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid?

The InChIKey is LTGGWDBFWVHXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O7/c35-24-8-6-22(25(36)30-24)34-26(37)19-5-4-18(11-20(19)27(34)38)41-10-2-1-9-33-14-17-13-32(15-21(17)31-33)23-7-3-16(12-29-23)28(39)40/h3-5,7,11-12,14,22H,1-2,6,8-10,13,15H2,(H,39,40)(H,30,35,36).

What are the key properties of 6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid?

6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid has a molecular weight of 558.55 g/mol, XLogP of 1.76, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxybutyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134413789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).