2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide

C45H57N9O8 — CID 166729660

About 2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide

2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide (PubChem CID 166729660) has the molecular formula C45H57N9O8 and a molecular weight of 852.01 g/mol. Its IUPAC name is 2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide
• PubChem CID: 166729660
• Molecular Formula: C45H57N9O8
• Molecular Weight: 852.01 g/mol
• Exact Mass: 851.43
• IUPAC Name: 2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CNCC(=O)NC1CCN(C(=O)CCCCC(=O)N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
• InChI: InChI=1S/C45H57N9O8/c1-52-27-35(33-25-47-51-43(33)45(52)60)30-22-37(61-2)34(38(23-30)62-3)24-46-26-40(56)49-32-16-20-54(21-17-32)42(58)7-5-4-6-41(57)53-18-14-29(15-19-53)28-8-10-31(11-9-28)48-36-12-13-39(55)50-44(36)59/h8-11,22-23,25,27,29,32,36,46,48H,4-7,12-21,24,26H2,1-3H3,(H,47,51)(H,49,56)(H,50,55,59)
• InChIKey: CMYSONAFNWDAEY-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 209.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.01
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide?

The IUPAC name of 2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide (CID 166729660) is 2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide.

What is the SMILES notation for 2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide?

The canonical SMILES for 2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CNCC(=O)NC1CCN(C(=O)CCCCC(=O)N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.

What is the InChIKey of 2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide?

The InChIKey is CMYSONAFNWDAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N9O8/c1-52-27-35(33-25-47-51-43(33)45(52)60)30-22-37(61-2)34(38(23-30)62-3)24-46-26-40(56)49-32-16-20-54(21-17-32)42(58)7-5-4-6-41(57)53-18-14-29(15-19-53)28-8-10-31(11-9-28)48-36-12-13-39(55)50-44(36)59/h8-11,22-23,25,27,29,32,36,46,48H,4-7,12-21,24,26H2,1-3H3,(H,47,51)(H,49,56)(H,50,55,59).

What are the key properties of 2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide?

2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide has a molecular weight of 852.01 g/mol, XLogP of 3.33, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[1-[6-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-6-oxohexanoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 166729660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).