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

C42H55FN8O6 — CID 166730116

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

2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]octyl]acetamide (PubChem CID 166730116) has the molecular formula C42H55FN8O6 and a molecular weight of 786.95 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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]octyl]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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]octyl]acetamide
• PubChem CID: 166730116
• Molecular Formula: C42H55FN8O6
• Molecular Weight: 786.95 g/mol
• Exact Mass: 786.42
• IUPAC Name: 2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]octyl]acetamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CNCC(=O)NCCCCCCCCN1CCC(c2ccc(NC3CCC(=O)NC3=O)c(F)c2)CC1
• InChI: InChI=1S/C42H55FN8O6/c1-50-26-32(30-24-46-49-40(30)42(50)55)29-21-36(56-2)31(37(22-29)57-3)23-44-25-39(53)45-16-8-6-4-5-7-9-17-51-18-14-27(15-19-51)28-10-11-34(33(43)20-28)47-35-12-13-38(52)48-41(35)54/h10-11,20-22,24,26-27,35,44,47H,4-9,12-19,23,25H2,1-3H3,(H,45,53)(H,46,49)(H,48,52,54)
• InChIKey: KOSXJAZGVPZMBS-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 171.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.95
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]octyl]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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]octyl]acetamide (CID 166730116) is 2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]octyl]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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]octyl]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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]octyl]acetamide is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CNCC(=O)NCCCCCCCCN1CCC(c2ccc(NC3CCC(=O)NC3=O)c(F)c2)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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]octyl]acetamide?

The InChIKey is KOSXJAZGVPZMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55FN8O6/c1-50-26-32(30-24-46-49-40(30)42(50)55)29-21-36(56-2)31(37(22-29)57-3)23-44-25-39(53)45-16-8-6-4-5-7-9-17-51-18-14-27(15-19-51)28-10-11-34(33(43)20-28)47-35-12-13-38(52)48-41(35)54/h10-11,20-22,24,26-27,35,44,47H,4-9,12-19,23,25H2,1-3H3,(H,45,53)(H,46,49)(H,48,52,54).

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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]octyl]acetamide?

2-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methylamino]-N-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]octyl]acetamide has a molecular weight of 786.95 g/mol, XLogP of 4.73, 19 rotatable bonds, 5 hydrogen bond donors, and 11 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-[8-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-3-fluorophenyl]piperidin-1-yl]octyl]acetamide is sourced from PubChem (CID 166730116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).