4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid

C25H31ClN4O5 — CID 155229383

About 4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid

4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 155229383) has the molecular formula C25H31ClN4O5 and a molecular weight of 503.00 g/mol. Its IUPAC name is 4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid
• PubChem CID: 155229383
• Molecular Formula: C25H31ClN4O5
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.20
• IUPAC Name: 4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid
• SMILES: O=C1CCC(N2Cc3c(ccc(N4CCC(CC5CCN(C(=O)O)CC5)CC4)c3Cl)C2=O)C(=O)N1
• InChI: InChI=1S/C25H31ClN4O5/c26-22-18-14-30(20-3-4-21(31)27-23(20)32)24(33)17(18)1-2-19(22)28-9-5-15(6-10-28)13-16-7-11-29(12-8-16)25(34)35/h1-2,15-16,20H,3-14H2,(H,34,35)(H,27,31,32)
• InChIKey: HJIXFMITLWDUFJ-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 110.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid (CID 155229383) is 4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid is O=C1CCC(N2Cc3c(ccc(N4CCC(CC5CCN(C(=O)O)CC5)CC4)c3Cl)C2=O)C(=O)N1.

What is the InChIKey of 4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid?

The InChIKey is HJIXFMITLWDUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O5/c26-22-18-14-30(20-3-4-21(31)27-23(20)32)24(33)17(18)1-2-19(22)28-9-5-15(6-10-28)13-16-7-11-29(12-8-16)25(34)35/h1-2,15-16,20H,3-14H2,(H,34,35)(H,27,31,32).

What are the key properties of 4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid?

4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 503.00 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 155229383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).