N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide

C50H51N10O8+ — CID 155748756

About N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide

N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide (PubChem CID 155748756) has the molecular formula C50H51N10O8+ and a molecular weight of 920.02 g/mol. Its IUPAC name is N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide
• PubChem CID: 155748756
• Molecular Formula: C50H51N10O8+
• Molecular Weight: 920.02 g/mol
• Exact Mass: 919.39
• IUPAC Name: N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide
• SMILES: Nc1ncnc2c1C(c1ccc(Oc3ccccc3)cc1)=N[N+]2=C1CCC(N2CCN(CCOCCNC(=O)COc3cc4c5c(cccc5c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C50H50N10O8/c51-46-44-45(31-9-15-36(16-10-31)68-35-6-2-1-3-7-35)56-60(47(44)54-30-53-46)34-13-11-33(12-14-34)58-22-20-57(21-23-58)24-26-66-25-19-52-42(62)29-67-37-27-32-5-4-8-38-43(32)39(28-37)50(65)59(49(38)64)40-17-18-41(61)55-48(40)63/h1-10,15-16,27-28,30,33,40H,11-14,17-26,29H2,(H3-,51,52,53,54,55,56,61,62,63)/p+1/b60-34-
• InChIKey: WDCKYAHQNACVHG-VMINOQCHSA-O
• XLogP: 4.03
• TPSA: 213.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.02
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide?

The IUPAC name of N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide (CID 155748756) is N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide.

What is the SMILES notation for N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide?

The canonical SMILES for N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide is Nc1ncnc2c1C(c1ccc(Oc3ccccc3)cc1)=N[N+]2=C1CCC(N2CCN(CCOCCNC(=O)COc3cc4c5c(cccc5c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide?

The InChIKey is WDCKYAHQNACVHG-VMINOQCHSA-O. The full InChI is InChI=1S/C50H50N10O8/c51-46-44-45(31-9-15-36(16-10-31)68-35-6-2-1-3-7-35)56-60(47(44)54-30-53-46)34-13-11-33(12-14-34)58-22-20-57(21-23-58)24-26-66-25-19-52-42(62)29-67-37-27-32-5-4-8-38-43(32)39(28-37)50(65)59(49(38)64)40-17-18-41(61)55-48(40)63/h1-10,15-16,27-28,30,33,40H,11-14,17-26,29H2,(H3-,51,52,53,54,55,56,61,62,63)/p+1/b60-34-.

What are the key properties of N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide?

N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide has a molecular weight of 920.02 g/mol, XLogP of 4.03, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-ium-1-ylidene]cyclohexyl]piperazin-1-yl]ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxobenzo[de]isoquinolin-5-yl]oxyacetamide is sourced from PubChem (CID 155748756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).