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

C43H49N11O8 — CID 176901444

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

N-[3-[6-[[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide (PubChem CID 176901444) has the molecular formula C43H49N11O8 and a molecular weight of 847.93 g/mol. Its IUPAC name is N-[3-[6-[[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
• PubChem CID: 176901444
• Molecular Formula: C43H49N11O8
• Molecular Weight: 847.93 g/mol
• Exact Mass: 847.38
• IUPAC Name: N-[3-[6-[[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide
• SMILES: Cc1cccc(C(=O)NC2CC(n3cnc4c(NCC5CCN(C(=O)CCCCCNC(=O)COc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ncnc43)C2)n1
• InChI: InChI=1S/C43H49N11O8/c1-25-7-5-9-30(49-25)40(58)50-27-19-28(20-27)53-24-48-37-38(46-23-47-39(37)53)45-21-26-14-17-52(18-15-26)35(57)11-3-2-4-16-44-34(56)22-62-32-10-6-8-29-36(32)43(61)54(42(29)60)31-12-13-33(55)51-41(31)59/h5-10,23-24,26-28,31H,2-4,11-22H2,1H3,(H,44,56)(H,50,58)(H,45,46,47)(H,51,55,59)
• InChIKey: ZTCGZNRTWNQWCX-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 239.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.93
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide?

The IUPAC name of N-[3-[6-[[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide (CID 176901444) is N-[3-[6-[[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide.

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

The canonical SMILES for N-[3-[6-[[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide is Cc1cccc(C(=O)NC2CC(n3cnc4c(NCC5CCN(C(=O)CCCCCNC(=O)COc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)ncnc43)C2)n1.

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

The InChIKey is ZTCGZNRTWNQWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N11O8/c1-25-7-5-9-30(49-25)40(58)50-27-19-28(20-27)53-24-48-37-38(46-23-47-39(37)53)45-21-26-14-17-52(18-15-26)35(57)11-3-2-4-16-44-34(56)22-62-32-10-6-8-29-36(32)43(61)54(42(29)60)31-12-13-33(55)51-41(31)59/h5-10,23-24,26-28,31H,2-4,11-22H2,1H3,(H,44,56)(H,50,58)(H,45,46,47)(H,51,55,59).

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

N-[3-[6-[[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide has a molecular weight of 847.93 g/mol, XLogP of 2.47, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[[1-[6-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]hexanoyl]piperidin-4-yl]methylamino]purin-9-yl]cyclobutyl]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 176901444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).