4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide

C46H54N8O5 — CID 167508466

About 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide

4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide (PubChem CID 167508466) has the molecular formula C46H54N8O5 and a molecular weight of 798.99 g/mol. Its IUPAC name is 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
• PubChem CID: 167508466
• Molecular Formula: C46H54N8O5
• Molecular Weight: 798.99 g/mol
• Exact Mass: 798.42
• IUPAC Name: 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
• SMILES: C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(C4CCN(CCCC5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)cc2[nH]1
• InChI: InChI=1S/C46H54N8O5/c1-29-5-3-22-53(29)28-40-48-36-14-13-34(27-37(36)49-40)47-43(56)33-11-9-31(10-12-33)32-19-23-51(24-20-32)21-4-6-30-17-25-52(26-18-30)38-8-2-7-35-42(38)46(59)54(45(35)58)39-15-16-41(55)50-44(39)57/h2,7-14,27,29-30,32,39H,3-6,15-26,28H2,1H3,(H,47,56)(H,48,49)(H,50,55,57)/t29-,39?/m0/s1
• InChIKey: IHHIAWUOOXOWSM-YYFFZOGMSA-N
• XLogP: 6.08
• TPSA: 151.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.99
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide?

The IUPAC name of 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide (CID 167508466) is 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide.

What is the SMILES notation for 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide?

The canonical SMILES for 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide is C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(C4CCN(CCCC5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)cc2[nH]1.

What is the InChIKey of 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide?

The InChIKey is IHHIAWUOOXOWSM-YYFFZOGMSA-N. The full InChI is InChI=1S/C46H54N8O5/c1-29-5-3-22-53(29)28-40-48-36-14-13-34(27-37(36)49-40)47-43(56)33-11-9-31(10-12-33)32-19-23-51(24-20-32)21-4-6-30-17-25-52(26-18-30)38-8-2-7-35-42(38)46(59)54(45(35)58)39-15-16-41(55)50-44(39)57/h2,7-14,27,29-30,32,39H,3-6,15-26,28H2,1H3,(H,47,56)(H,48,49)(H,50,55,57)/t29-,39?/m0/s1.

What are the key properties of 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide?

4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide has a molecular weight of 798.99 g/mol, XLogP of 6.08, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]piperidin-4-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide is sourced from PubChem (CID 167508466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).