N-[3-[6-[2-[1-[[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]piperidin-4-yl]methyl]piperidin-4-yl]ethylamino]purin-9-yl]cyclobutyl]-2-phenylacetamide

C46H56N10O5 — CID 170949005

About N-[3-[6-[2-[1-[[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]piperidin-4-yl]methyl]piperidin-4-yl]ethylamino]purin-9-yl]cyclobutyl]-2-phenylacetamide

N-[3-[6-[2-[1-[[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]piperidin-4-yl]methyl]piperidin-4-yl]ethylamino]purin-9-yl]cyclobutyl]-2-phenylacetamide (PubChem CID 170949005) has the molecular formula C46H56N10O5 and a molecular weight of 829.02 g/mol. Its IUPAC name is N-[3-[6-[2-[1-[[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]piperidin-4-yl]methyl]piperidin-4-yl]ethylamino]purin-9-yl]cyclobutyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[6-[2-[1-[[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]piperidin-4-yl]methyl]piperidin-4-yl]ethylamino]purin-9-yl]cyclobutyl]-2-phenylacetamide
• PubChem CID: 170949005
• Molecular Formula: C46H56N10O5
• Molecular Weight: 829.02 g/mol
• Exact Mass: 828.44
• IUPAC Name: N-[3-[6-[2-[1-[[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]piperidin-4-yl]methyl]piperidin-4-yl]ethylamino]purin-9-yl]cyclobutyl]-2-phenylacetamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(CCCN4CCC(CN5CCC(CCNc6ncnc7c6ncn7C6CC(NC(=O)Cc7ccccc7)C6)CC5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C46H56N10O5/c57-38-12-11-37(44(59)52-38)56-45(60)36-10-4-8-33(40(36)46(56)61)9-5-19-53-20-16-32(17-21-53)27-54-22-14-30(15-23-54)13-18-47-42-41-43(49-28-48-42)55(29-50-41)35-25-34(26-35)51-39(58)24-31-6-2-1-3-7-31/h1-4,6-8,10,28-30,32,34-35,37H,5,9,11-27H2,(H,51,58)(H,47,48,49)(H,52,57,59)
• InChIKey: WYINPKLQYCBXKQ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 174.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.02
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[2-[1-[[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]piperidin-4-yl]methyl]piperidin-4-yl]ethylamino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

The IUPAC name of N-[3-[6-[2-[1-[[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]piperidin-4-yl]methyl]piperidin-4-yl]ethylamino]purin-9-yl]cyclobutyl]-2-phenylacetamide (CID 170949005) is N-[3-[6-[2-[1-[[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]piperidin-4-yl]methyl]piperidin-4-yl]ethylamino]purin-9-yl]cyclobutyl]-2-phenylacetamide.

What is the SMILES notation for N-[3-[6-[2-[1-[[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]piperidin-4-yl]methyl]piperidin-4-yl]ethylamino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

The canonical SMILES for N-[3-[6-[2-[1-[[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]piperidin-4-yl]methyl]piperidin-4-yl]ethylamino]purin-9-yl]cyclobutyl]-2-phenylacetamide is O=C1CCC(N2C(=O)c3cccc(CCCN4CCC(CN5CCC(CCNc6ncnc7c6ncn7C6CC(NC(=O)Cc7ccccc7)C6)CC5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of N-[3-[6-[2-[1-[[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]piperidin-4-yl]methyl]piperidin-4-yl]ethylamino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

The InChIKey is WYINPKLQYCBXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N10O5/c57-38-12-11-37(44(59)52-38)56-45(60)36-10-4-8-33(40(36)46(56)61)9-5-19-53-20-16-32(17-21-53)27-54-22-14-30(15-23-54)13-18-47-42-41-43(49-28-48-42)55(29-50-41)35-25-34(26-35)51-39(58)24-31-6-2-1-3-7-31/h1-4,6-8,10,28-30,32,34-35,37H,5,9,11-27H2,(H,51,58)(H,47,48,49)(H,52,57,59).

What are the key properties of N-[3-[6-[2-[1-[[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]piperidin-4-yl]methyl]piperidin-4-yl]ethylamino]purin-9-yl]cyclobutyl]-2-phenylacetamide?

N-[3-[6-[2-[1-[[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]piperidin-4-yl]methyl]piperidin-4-yl]ethylamino]purin-9-yl]cyclobutyl]-2-phenylacetamide has a molecular weight of 829.02 g/mol, XLogP of 4.15, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[2-[1-[[1-[3-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propyl]piperidin-4-yl]methyl]piperidin-4-yl]ethylamino]purin-9-yl]cyclobutyl]-2-phenylacetamide is sourced from PubChem (CID 170949005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).