4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide

C48H53N9O6 — CID 171724524

About 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide

4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide (PubChem CID 171724524) has the molecular formula C48H53N9O6 and a molecular weight of 852.01 g/mol. Its IUPAC name is 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide
• PubChem CID: 171724524
• Molecular Formula: C48H53N9O6
• Molecular Weight: 852.01 g/mol
• Exact Mass: 851.41
• IUPAC Name: 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(=O)n(C8CCC(=O)NC8=O)ncc7c6)CC5)CC4)cc3)C2(C)C)c2ccc(=O)[nH]c12
• InChI: InChI=1S/C48H53N9O6/c1-47(2)45(48(3,4)46(47)63-38-15-13-36(49-5)41-35(38)12-16-39(58)51-41)53-42(60)30-6-8-32(9-7-30)55-20-18-29(19-21-55)28-54-22-24-56(25-23-54)33-10-11-34-31(26-33)27-50-57(44(34)62)37-14-17-40(59)52-43(37)61/h6-13,15-16,26-27,29,37,45-46H,14,17-25,28H2,1-4H3,(H,51,58)(H,53,60)(H,52,59,61)
• InChIKey: TVMQBMINAKRUIT-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 166.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.01
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide?

The IUPAC name of 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide (CID 171724524) is 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide.

What is the SMILES notation for 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide?

The canonical SMILES for 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide is [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(CN5CCN(c6ccc7c(=O)n(C8CCC(=O)NC8=O)ncc7c6)CC5)CC4)cc3)C2(C)C)c2ccc(=O)[nH]c12.

What is the InChIKey of 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide?

The InChIKey is TVMQBMINAKRUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N9O6/c1-47(2)45(48(3,4)46(47)63-38-15-13-36(49-5)41-35(38)12-16-39(58)51-41)53-42(60)30-6-8-32(9-7-30)55-20-18-29(19-21-55)28-54-22-24-56(25-23-54)33-10-11-34-31(26-33)27-50-57(44(34)62)37-14-17-40(59)52-43(37)61/h6-13,15-16,26-27,29,37,45-46H,14,17-25,28H2,1-4H3,(H,51,58)(H,53,60)(H,52,59,61).

What are the key properties of 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide?

4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide has a molecular weight of 852.01 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxophthalazin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]-N-[3-[(8-isocyano-2-oxo-1H-quinolin-5-yl)oxy]-2,2,4,4-tetramethylcyclobutyl]benzamide is sourced from PubChem (CID 171724524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).