4-[4-[[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

C45H49N9O7 — CID 170157947

About 4-[4-[[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide

4-[4-[[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (PubChem CID 170157947) has the molecular formula C45H49N9O7 and a molecular weight of 827.94 g/mol. Its IUPAC name is 4-[4-[[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
• PubChem CID: 170157947
• Molecular Formula: C45H49N9O7
• Molecular Weight: 827.94 g/mol
• Exact Mass: 827.38
• IUPAC Name: 4-[4-[[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide
• SMILES: COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCC(CN5CCC[C@@H](Nc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)c2C1)c1ccccc1
• InChI: InChI=1S/C45H49N9O7/c1-61-39(28-6-3-2-4-7-28)45(60)53-25-35-36(26-53)49-50-40(35)48-41(56)29-9-12-32(13-10-29)52-20-17-27(18-21-52)23-51-19-5-8-31(24-51)46-30-11-14-33-34(22-30)44(59)54(43(33)58)37-15-16-38(55)47-42(37)57/h2-4,6-7,9-14,22,27,31,37,39,46H,5,8,15-21,23-26H2,1H3,(H,47,55,57)(H2,48,49,50,56)/t31-,37?,39?/m1/s1
• InChIKey: WYDBCSPTLPYXCK-FTYAQWTNSA-N
• XLogP: 4.09
• TPSA: 189.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.94
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
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-[4-[[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

The IUPAC name of 4-[4-[[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide (CID 170157947) is 4-[4-[[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide.

What is the SMILES notation for 4-[4-[[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

The canonical SMILES for 4-[4-[[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCC(CN5CCC[C@@H](Nc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)CC4)cc3)c2C1)c1ccccc1.

What is the InChIKey of 4-[4-[[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

The InChIKey is WYDBCSPTLPYXCK-FTYAQWTNSA-N. The full InChI is InChI=1S/C45H49N9O7/c1-61-39(28-6-3-2-4-7-28)45(60)53-25-35-36(26-53)49-50-40(35)48-41(56)29-9-12-32(13-10-29)52-20-17-27(18-21-52)23-51-19-5-8-31(24-51)46-30-11-14-33-34(22-30)44(59)54(43(33)58)37-15-16-38(55)47-42(37)57/h2-4,6-7,9-14,22,27,31,37,39,46H,5,8,15-21,23-26H2,1H3,(H,47,55,57)(H2,48,49,50,56)/t31-,37?,39?/m1/s1.

What are the key properties of 4-[4-[[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide?

4-[4-[[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide has a molecular weight of 827.94 g/mol, XLogP of 4.09, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3R)-3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]piperidin-1-yl]methyl]piperidin-1-yl]-N-[5-(2-methoxy-2-phenylacetyl)-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl]benzamide is sourced from PubChem (CID 170157947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).