N-[3-[6-[[3-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]propoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide

C45H47N11O8 — CID 176901449

About N-[3-[6-[[3-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]propoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide

N-[3-[6-[[3-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]propoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide (PubChem CID 176901449) has the molecular formula C45H47N11O8 and a molecular weight of 869.94 g/mol. Its IUPAC name is N-[3-[6-[[3-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]propoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[[3-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]propoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
• PubChem CID: 176901449
• Molecular Formula: C45H47N11O8
• Molecular Weight: 869.94 g/mol
• Exact Mass: 869.36
• IUPAC Name: N-[3-[6-[[3-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]propoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
• SMILES: Cc1cccc(C(=O)NC2CC(n3cnc4c(NCc5cccc(OCCCN6CCN(C(=O)COc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)c5)ncnc43)C2)n1
• InChI: InChI=1S/C45H47N11O8/c1-27-6-2-10-33(50-27)42(59)51-29-21-30(22-29)55-26-49-39-40(47-25-48-41(39)55)46-23-28-7-3-8-31(20-28)63-19-5-14-53-15-17-54(18-16-53)37(58)24-64-35-11-4-9-32-38(35)45(62)56(44(32)61)34-12-13-36(57)52-43(34)60/h2-4,6-11,20,25-26,29-30,34H,5,12-19,21-24H2,1H3,(H,51,59)(H,46,47,48)(H,52,57,60)
• InChIKey: WOXLCXFDBWIHOI-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 223.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.94
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[[3-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]propoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide?

The IUPAC name of N-[3-[6-[[3-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]propoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide (CID 176901449) is N-[3-[6-[[3-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]propoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[3-[6-[[3-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]propoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide?

The canonical SMILES for N-[3-[6-[[3-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]propoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)NC2CC(n3cnc4c(NCc5cccc(OCCCN6CCN(C(=O)COc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)c5)ncnc43)C2)n1.

What is the InChIKey of N-[3-[6-[[3-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]propoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide?

The InChIKey is WOXLCXFDBWIHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N11O8/c1-27-6-2-10-33(50-27)42(59)51-29-21-30(22-29)55-26-49-39-40(47-25-48-41(39)55)46-23-28-7-3-8-31(20-28)63-19-5-14-53-15-17-54(18-16-53)37(58)24-64-35-11-4-9-32-38(35)45(62)56(44(32)61)34-12-13-36(57)52-43(34)60/h2-4,6-11,20,25-26,29-30,34H,5,12-19,21-24H2,1H3,(H,51,59)(H,46,47,48)(H,52,57,60).

What are the key properties of N-[3-[6-[[3-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]propoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide?

N-[3-[6-[[3-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]propoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide has a molecular weight of 869.94 g/mol, XLogP of 2.67, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[[3-[3-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]propoxy]phenyl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 176901449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).