N-[3-[6-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide

C41H47N11O8 — CID 176901522

About N-[3-[6-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide

N-[3-[6-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide (PubChem CID 176901522) has the molecular formula C41H47N11O8 and a molecular weight of 821.90 g/mol. Its IUPAC name is N-[3-[6-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
• PubChem CID: 176901522
• Molecular Formula: C41H47N11O8
• Molecular Weight: 821.90 g/mol
• Exact Mass: 821.36
• IUPAC Name: N-[3-[6-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
• SMILES: Cc1cccc(C(=O)NC2CC(n3cnc4c(NCC5CCN(C(=O)COCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ncnc43)C2)n1
• InChI: InChI=1S/C41H47N11O8/c1-24-4-2-7-30(47-24)38(55)48-26-18-27(19-26)51-23-46-35-36(44-22-45-37(35)51)43-20-25-10-13-50(14-11-25)33(54)21-60-17-16-59-15-12-42-29-6-3-5-28-34(29)41(58)52(40(28)57)31-8-9-32(53)49-39(31)56/h2-7,22-23,25-27,31,42H,8-21H2,1H3,(H,48,55)(H,43,44,45)(H,49,53,56)
• InChIKey: YNEVJUPRQRXMSC-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 231.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.90
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
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-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide?

The IUPAC name of N-[3-[6-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide (CID 176901522) is N-[3-[6-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[3-[6-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide?

The canonical SMILES for N-[3-[6-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)NC2CC(n3cnc4c(NCC5CCN(C(=O)COCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ncnc43)C2)n1.

What is the InChIKey of N-[3-[6-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide?

The InChIKey is YNEVJUPRQRXMSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N11O8/c1-24-4-2-7-30(47-24)38(55)48-26-18-27(19-26)51-23-46-35-36(44-22-45-37(35)51)43-20-25-10-13-50(14-11-25)33(54)21-60-17-16-59-15-12-42-29-6-3-5-28-34(29)41(58)52(40(28)57)31-8-9-32(53)49-39(31)56/h2-7,22-23,25-27,31,42H,8-21H2,1H3,(H,48,55)(H,43,44,45)(H,49,53,56).

What are the key properties of N-[3-[6-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide?

N-[3-[6-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide has a molecular weight of 821.90 g/mol, XLogP of 1.86, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]acetyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 176901522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).