2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid

C₂₇H₃₄N₄O₇ — CID 175971460

About 2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid

2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 175971460) has the molecular formula C₂₇H₃₄N₄O₇ and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid
• PubChem CID: 175971460
• Molecular Formula: C₂₇H₃₄N₄O₇
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.24
• IUPAC Name: 2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid
• SMILES: O=C(O)CN1CCC(CN2CCC(COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C27H34N4O7/c32-22-5-4-20(25(35)28-22)31-26(36)19-2-1-3-21(24(19)27(31)37)38-16-18-8-12-29(13-9-18)14-17-6-10-30(11-7-17)15-23(33)34/h1-3,17-18,20H,4-16H2,(H,33,34)(H,28,32,35)
• InChIKey: FDAMPMHQWVAIQR-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 136.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid (CID 175971460) is 2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid is O=C(O)CN1CCC(CN2CCC(COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of 2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid?

The InChIKey is FDAMPMHQWVAIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O7/c32-22-5-4-20(25(35)28-22)31-26(36)19-2-1-3-21(24(19)27(31)37)38-16-18-8-12-29(13-9-18)14-17-6-10-30(11-7-17)15-23(33)34/h1-3,17-18,20H,4-16H2,(H,33,34)(H,28,32,35).

What are the key properties of 2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid?

2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 526.59 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxymethyl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 175971460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175971460 — identifiers, structure, computed properties (public domain)

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