N-[2-[2-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-2-yl]-methylsulfanylamino]ethyl-methylamino]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide

C42H48N8O9S — CID 155044623

About N-[2-[2-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-2-yl]-methylsulfanylamino]ethyl-methylamino]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide

N-[2-[2-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-2-yl]-methylsulfanylamino]ethyl-methylamino]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide (PubChem CID 155044623) has the molecular formula C42H48N8O9S and a molecular weight of 840.96 g/mol. Its IUPAC name is N-[2-[2-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-2-yl]-methylsulfanylamino]ethyl-methylamino]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide.

Molecular Properties

• Compound Name: N-[2-[2-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-2-yl]-methylsulfanylamino]ethyl-methylamino]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide
• PubChem CID: 155044623
• Molecular Formula: C42H48N8O9S
• Molecular Weight: 840.96 g/mol
• Exact Mass: 840.33
• IUPAC Name: N-[2-[2-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-2-yl]-methylsulfanylamino]ethyl-methylamino]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCC1N(CCN(C)CCNC(=O)COc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)SC
• InChI: InChI=1S/C42H48N8O9S/c1-46(15-13-44-37(52)24-59-26-6-7-28-29(20-26)42(56)50(41(28)55)33-8-9-36(51)45-39(33)53)16-17-49(60-5)38-11-14-48(38)23-32-34(57-3)18-25(19-35(32)58-4)31-22-47(2)40(54)30-21-43-12-10-27(30)31/h6-7,10,12,18-22,33,38H,8-9,11,13-17,23-24H2,1-5H3,(H,44,52)(H,45,51,53)
• InChIKey: VDFXNEIGFZOOAD-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 184.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.96
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-2-yl]-methylsulfanylamino]ethyl-methylamino]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide?

The IUPAC name of N-[2-[2-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-2-yl]-methylsulfanylamino]ethyl-methylamino]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide (CID 155044623) is N-[2-[2-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-2-yl]-methylsulfanylamino]ethyl-methylamino]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide.

What is the SMILES notation for N-[2-[2-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-2-yl]-methylsulfanylamino]ethyl-methylamino]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide?

The canonical SMILES for N-[2-[2-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-2-yl]-methylsulfanylamino]ethyl-methylamino]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCC1N(CCN(C)CCNC(=O)COc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)SC.

What is the InChIKey of N-[2-[2-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-2-yl]-methylsulfanylamino]ethyl-methylamino]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide?

The InChIKey is VDFXNEIGFZOOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N8O9S/c1-46(15-13-44-37(52)24-59-26-6-7-28-29(20-26)42(56)50(41(28)55)33-8-9-36(51)45-39(33)53)16-17-49(60-5)38-11-14-48(38)23-32-34(57-3)18-25(19-35(32)58-4)31-22-47(2)40(54)30-21-43-12-10-27(30)31/h6-7,10,12,18-22,33,38H,8-9,11,13-17,23-24H2,1-5H3,(H,44,52)(H,45,51,53).

What are the key properties of N-[2-[2-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-2-yl]-methylsulfanylamino]ethyl-methylamino]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide?

N-[2-[2-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-2-yl]-methylsulfanylamino]ethyl-methylamino]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide has a molecular weight of 840.96 g/mol, XLogP of 2.26, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-2-yl]-methylsulfanylamino]ethyl-methylamino]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyacetamide is sourced from PubChem (CID 155044623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).