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

C45H46N8O5 — CID 167508420

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

4-[6-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]ethyl]-3-pyridinyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide (PubChem CID 167508420) has the molecular formula C45H46N8O5 and a molecular weight of 778.91 g/mol. Its IUPAC name is 4-[6-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]ethyl]-3-pyridinyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-[6-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]ethyl]-3-pyridinyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
• PubChem CID: 167508420
• Molecular Formula: C45H46N8O5
• Molecular Weight: 778.91 g/mol
• Exact Mass: 778.36
• IUPAC Name: 4-[6-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]ethyl]-3-pyridinyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
• SMILES: C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(-c4ccc(CCC5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nc4)cc3)cc2[nH]1
• InChI: InChI=1S/C45H46N8O5/c1-27-4-3-21-52(27)26-39-48-35-16-15-33(24-36(35)49-39)47-42(55)30-10-8-29(9-11-30)31-12-14-32(46-25-31)13-7-28-19-22-51(23-20-28)37-6-2-5-34-41(37)45(58)53(44(34)57)38-17-18-40(54)50-43(38)56/h2,5-6,8-12,14-16,24-25,27-28,38H,3-4,7,13,17-23,26H2,1H3,(H,47,55)(H,48,49)(H,50,54,56)/t27-,38?/m0/s1
• InChIKey: QOSOBVODJBRSGP-ZVENJKCTSA-N
• XLogP: 6.11
• TPSA: 160.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.91
LogP ≤ 5	6.11
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-[6-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]ethyl]-3-pyridinyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide?

The IUPAC name of 4-[6-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]ethyl]-3-pyridinyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide (CID 167508420) is 4-[6-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]ethyl]-3-pyridinyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide.

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

The canonical SMILES for 4-[6-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]ethyl]-3-pyridinyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide is C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(-c4ccc(CCC5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)nc4)cc3)cc2[nH]1.

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

The InChIKey is QOSOBVODJBRSGP-ZVENJKCTSA-N. The full InChI is InChI=1S/C45H46N8O5/c1-27-4-3-21-52(27)26-39-48-35-16-15-33(24-36(35)49-39)47-42(55)30-10-8-29(9-11-30)31-12-14-32(46-25-31)13-7-28-19-22-51(23-20-28)37-6-2-5-34-41(37)45(58)53(44(34)57)38-17-18-40(54)50-43(38)56/h2,5-6,8-12,14-16,24-25,27-28,38H,3-4,7,13,17-23,26H2,1H3,(H,47,55)(H,48,49)(H,50,54,56)/t27-,38?/m0/s1.

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

4-[6-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]ethyl]-3-pyridinyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide has a molecular weight of 778.91 g/mol, XLogP of 6.11, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]ethyl]-3-pyridinyl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide is sourced from PubChem (CID 167508420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).