N-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]azetidin-2-yl]methyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-N-ethylacetamide

C44H51F3N6O6 — CID 170029880

About N-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]azetidin-2-yl]methyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-N-ethylacetamide

N-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]azetidin-2-yl]methyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-N-ethylacetamide (PubChem CID 170029880) has the molecular formula C44H51F3N6O6 and a molecular weight of 816.92 g/mol. Its IUPAC name is N-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]azetidin-2-yl]methyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: N-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]azetidin-2-yl]methyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-N-ethylacetamide
• PubChem CID: 170029880
• Molecular Formula: C44H51F3N6O6
• Molecular Weight: 816.92 g/mol
• Exact Mass: 816.38
• IUPAC Name: N-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]azetidin-2-yl]methyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-N-ethylacetamide
• SMILES: CCN(CC1CCN1Cc1c(OC)cc(-c2cn(C)c(=O)c3ccccc23)cc1OC)C(=O)CC1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C44H51F3N6O6/c1-5-51(41(55)20-27-14-17-52(18-15-27)37-12-10-29(23-35(37)44(45,46)47)48-36-11-13-40(54)49-42(36)56)24-30-16-19-53(30)26-34-38(58-3)21-28(22-39(34)59-4)33-25-50(2)43(57)32-9-7-6-8-31(32)33/h6-10,12,21-23,25,27,30,36,48H,5,11,13-20,24,26H2,1-4H3,(H,49,54,56)
• InChIKey: BKMAUZOLRNMVEE-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 125.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.92
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]azetidin-2-yl]methyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-N-ethylacetamide?

The IUPAC name of N-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]azetidin-2-yl]methyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-N-ethylacetamide (CID 170029880) is N-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]azetidin-2-yl]methyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-N-ethylacetamide.

What is the SMILES notation for N-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]azetidin-2-yl]methyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-N-ethylacetamide?

The canonical SMILES for N-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]azetidin-2-yl]methyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-N-ethylacetamide is CCN(CC1CCN1Cc1c(OC)cc(-c2cn(C)c(=O)c3ccccc23)cc1OC)C(=O)CC1CCN(c2ccc(NC3CCC(=O)NC3=O)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]azetidin-2-yl]methyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-N-ethylacetamide?

The InChIKey is BKMAUZOLRNMVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51F3N6O6/c1-5-51(41(55)20-27-14-17-52(18-15-27)37-12-10-29(23-35(37)44(45,46)47)48-36-11-13-40(54)49-42(36)56)24-30-16-19-53(30)26-34-38(58-3)21-28(22-39(34)59-4)33-25-50(2)43(57)32-9-7-6-8-31(32)33/h6-10,12,21-23,25,27,30,36,48H,5,11,13-20,24,26H2,1-4H3,(H,49,54,56).

What are the key properties of N-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]azetidin-2-yl]methyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-N-ethylacetamide?

N-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]azetidin-2-yl]methyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-N-ethylacetamide has a molecular weight of 816.92 g/mol, XLogP of 6.19, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxoisoquinolin-4-yl)phenyl]methyl]azetidin-2-yl]methyl]-2-[1-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-(trifluoromethyl)phenyl]piperidin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 170029880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).