4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide

C34H28N4O7 — CID 168863719

About 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide

4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide (PubChem CID 168863719) has the molecular formula C34H28N4O7 and a molecular weight of 604.62 g/mol. Its IUPAC name is 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide
• PubChem CID: 168863719
• Molecular Formula: C34H28N4O7
• Molecular Weight: 604.62 g/mol
• Exact Mass: 604.20
• IUPAC Name: 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide
• SMILES: COc1ccc(Oc2ccccc2NC(=O)c2ccc(CNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1
• InChI: InChI=1S/C34H28N4O7/c1-44-23-11-13-24(14-12-23)45-29-5-3-2-4-27(29)36-31(40)21-8-6-20(7-9-21)19-35-22-10-15-25-26(18-22)34(43)38(33(25)42)28-16-17-30(39)37-32(28)41/h2-15,18,28,35H,16-17,19H2,1H3,(H,36,40)(H,37,39,41)
• InChIKey: NCAKXNQOMNERKW-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
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 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide?

The IUPAC name of 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide (CID 168863719) is 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide.

What is the SMILES notation for 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide?

The canonical SMILES for 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide is COc1ccc(Oc2ccccc2NC(=O)c2ccc(CNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)cc1.

What is the InChIKey of 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide?

The InChIKey is NCAKXNQOMNERKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O7/c1-44-23-11-13-24(14-12-23)45-29-5-3-2-4-27(29)36-31(40)21-8-6-20(7-9-21)19-35-22-10-15-25-26(18-22)34(43)38(33(25)42)28-16-17-30(39)37-32(28)41/h2-15,18,28,35H,16-17,19H2,1H3,(H,36,40)(H,37,39,41).

What are the key properties of 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide?

4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide has a molecular weight of 604.62 g/mol, XLogP of 4.75, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]methyl]-N-[2-(4-methoxyphenoxy)phenyl]benzamide is sourced from PubChem (CID 168863719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).