6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C30H32F3N7O8 — CID 175455018

About 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid

6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 175455018) has the molecular formula C30H32F3N7O8 and a molecular weight of 675.62 g/mol. Its IUPAC name is 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 175455018
• Molecular Formula: C30H32F3N7O8
• Molecular Weight: 675.62 g/mol
• Exact Mass: 675.23
• IUPAC Name: 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(c6ccc(C(=O)O)nn6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H31N7O6.C2HF3O2/c36-24-6-4-22(25(37)29-24)35-26(38)19-2-1-18(15-20(19)27(35)39)33-13-11-32(12-14-33)16-17-7-9-34(10-8-17)23-5-3-21(28(40)41)30-31-23;3-2(4,5)1(6)7/h1-3,5,15,17,22H,4,6-14,16H2,(H,40,41)(H,29,36,37);(H,6,7)
• InChIKey: RDZBEUGUXNNIRR-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 193.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 175455018) is 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CCN(c6ccc(C(=O)O)nn6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

The InChIKey is RDZBEUGUXNNIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O6.C2HF3O2/c36-24-6-4-22(25(37)29-24)35-26(38)19-2-1-18(15-20(19)27(35)39)33-13-11-32(12-14-33)16-17-7-9-34(10-8-17)23-5-3-21(28(40)41)30-31-23;3-2(4,5)1(6)7/h1-3,5,15,17,22H,4,6-14,16H2,(H,40,41)(H,29,36,37);(H,6,7).

What are the key properties of 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid?

6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 675.62 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridazine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175455018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).