N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]acetamide

C34H34N6O6 — CID 167164091

About N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]acetamide

N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]acetamide (PubChem CID 167164091) has the molecular formula C34H34N6O6 and a molecular weight of 622.68 g/mol. Its IUPAC name is N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]acetamide.

Molecular Properties

• Compound Name: N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]acetamide
• PubChem CID: 167164091
• Molecular Formula: C34H34N6O6
• Molecular Weight: 622.68 g/mol
• Exact Mass: 622.25
• IUPAC Name: N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]acetamide
• SMILES: CN(CCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC(=O)NC(c1cccnc1)c1cc2ccccc2o1
• InChI: InChI=1S/C34H34N6O6/c1-39(20-29(42)37-31(22-9-7-15-35-19-22)27-18-21-8-2-3-12-26(21)46-27)17-5-4-16-36-24-11-6-10-23-30(24)34(45)40(33(23)44)25-13-14-28(41)38-32(25)43/h2-3,6-12,15,18-19,25,31,36H,4-5,13-14,16-17,20H2,1H3,(H,37,42)(H,38,41,43)
• InChIKey: WDYWCBXAOVYIEZ-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 153.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.68
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]acetamide?

The IUPAC name of N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]acetamide (CID 167164091) is N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]acetamide.

What is the SMILES notation for N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]acetamide?

The canonical SMILES for N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]acetamide is CN(CCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CC(=O)NC(c1cccnc1)c1cc2ccccc2o1.

What is the InChIKey of N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]acetamide?

The InChIKey is WDYWCBXAOVYIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O6/c1-39(20-29(42)37-31(22-9-7-15-35-19-22)27-18-21-8-2-3-12-26(21)46-27)17-5-4-16-36-24-11-6-10-23-30(24)34(45)40(33(23)44)25-13-14-28(41)38-32(25)43/h2-3,6-12,15,18-19,25,31,36H,4-5,13-14,16-17,20H2,1H3,(H,37,42)(H,38,41,43).

What are the key properties of N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]acetamide?

N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]acetamide has a molecular weight of 622.68 g/mol, XLogP of 3.26, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-benzofuran-2-yl(pyridin-3-yl)methyl]-2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl-methylamino]acetamide is sourced from PubChem (CID 167164091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).