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

C43H46N10O5 — CID 167508384

About 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]-1,2,4-triazol-3-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]-1,2,4-triazol-3-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide (PubChem CID 167508384) has the molecular formula C43H46N10O5 and a molecular weight of 782.91 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]-1,2,4-triazol-3-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]-1,2,4-triazol-3-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
• PubChem CID: 167508384
• Molecular Formula: C43H46N10O5
• Molecular Weight: 782.91 g/mol
• Exact Mass: 782.37
• IUPAC Name: 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide
• SMILES: C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(-c4ncn(CCCC5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)n4)cc3)cc2[nH]1
• InChI: InChI=1S/C43H46N10O5/c1-26-5-3-19-51(26)24-36-46-32-14-13-30(23-33(32)47-36)45-40(55)29-11-9-28(10-12-29)39-44-25-52(49-39)20-4-6-27-17-21-50(22-18-27)34-8-2-7-31-38(34)43(58)53(42(31)57)35-15-16-37(54)48-41(35)56/h2,7-14,23,25-27,35H,3-6,15-22,24H2,1H3,(H,45,55)(H,46,47)(H,48,54,56)/t26-,35?/m0/s1
• InChIKey: INVGGKYAKKICMY-HJYWNDIWSA-N
• XLogP: 5.16
• TPSA: 178.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.91
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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]-1,2,4-triazol-3-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]-1,2,4-triazol-3-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide (CID 167508384) is 4-[1-[3-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]propyl]-1,2,4-triazol-3-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]-1,2,4-triazol-3-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]-1,2,4-triazol-3-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide is C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc(-c4ncn(CCCC5CCN(c6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)n4)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]-1,2,4-triazol-3-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide?

The InChIKey is INVGGKYAKKICMY-HJYWNDIWSA-N. The full InChI is InChI=1S/C43H46N10O5/c1-26-5-3-19-51(26)24-36-46-32-14-13-30(23-33(32)47-36)45-40(55)29-11-9-28(10-12-29)39-44-25-52(49-39)20-4-6-27-17-21-50(22-18-27)34-8-2-7-31-38(34)43(58)53(42(31)57)35-15-16-37(54)48-41(35)56/h2,7-14,23,25-27,35H,3-6,15-22,24H2,1H3,(H,45,55)(H,46,47)(H,48,54,56)/t26-,35?/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]-1,2,4-triazol-3-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]-1,2,4-triazol-3-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide has a molecular weight of 782.91 g/mol, XLogP of 5.16, 11 rotatable bonds, 3 hydrogen bond donors, and 11 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]-1,2,4-triazol-3-yl]-N-[2-[[(2S)-2-methylpyrrolidin-1-yl]methyl]-3H-benzimidazol-5-yl]benzamide is sourced from PubChem (CID 167508384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).