2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide

C48H62N8O8 — CID 165067399

About 2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide

2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide (PubChem CID 165067399) has the molecular formula C48H62N8O8 and a molecular weight of 879.07 g/mol. Its IUPAC name is 2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide
• PubChem CID: 165067399
• Molecular Formula: C48H62N8O8
• Molecular Weight: 879.07 g/mol
• Exact Mass: 878.47
• IUPAC Name: 2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(OC)c1CNCC(=O)NC1CCN(C(=O)CCCCCCC(=O)N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
• InChI: InChI=1S/C48H62N8O8/c1-54-30-39(36-26-49-27-37(36)48(54)62)33-24-41(63-2)38(42(25-33)64-3)28-50-29-44(58)52-35-18-22-56(23-19-35)46(60)9-7-5-4-6-8-45(59)55-20-16-32(17-21-55)31-10-12-34(13-11-31)51-40-14-15-43(57)53-47(40)61/h10-13,24-26,30,32,35,40,50-51H,4-9,14-23,27-29H2,1-3H3,(H,52,58)(H,53,57,61)
• InChIKey: GSQAIVIIJUKISQ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 192.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.07
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
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-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide?

The IUPAC name of 2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide (CID 165067399) is 2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide.

What is the SMILES notation for 2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide?

The canonical SMILES for 2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide is COc1cc(-c2cn(C)c(=O)c3c2C=NC3)cc(OC)c1CNCC(=O)NC1CCN(C(=O)CCCCCCC(=O)N2CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.

What is the InChIKey of 2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide?

The InChIKey is GSQAIVIIJUKISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N8O8/c1-54-30-39(36-26-49-27-37(36)48(54)62)33-24-41(63-2)38(42(25-33)64-3)28-50-29-44(58)52-35-18-22-56(23-19-35)46(60)9-7-5-4-6-8-45(59)55-20-16-32(17-21-55)31-10-12-34(13-11-31)51-40-14-15-43(57)53-47(40)61/h10-13,24-26,30,32,35,40,50-51H,4-9,14-23,27-29H2,1-3H3,(H,52,58)(H,53,57,61).

What are the key properties of 2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide?

2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide has a molecular weight of 879.07 g/mol, XLogP of 4.16, 18 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dimethoxy-4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)phenyl]methylamino]-N-[1-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-8-oxooctanoyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 165067399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).