N-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-2-bicyclo[2.2.0]hexanyl]-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanamide

C45H51N7O10 — CID 154672413

About N-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-2-bicyclo[2.2.0]hexanyl]-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanamide

N-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-2-bicyclo[2.2.0]hexanyl]-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanamide (PubChem CID 154672413) has the molecular formula C45H51N7O10 and a molecular weight of 849.94 g/mol. Its IUPAC name is N-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-2-bicyclo[2.2.0]hexanyl]-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-2-bicyclo[2.2.0]hexanyl]-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanamide
• PubChem CID: 154672413
• Molecular Formula: C45H51N7O10
• Molecular Weight: 849.94 g/mol
• Exact Mass: 849.37
• IUPAC Name: N-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-2-bicyclo[2.2.0]hexanyl]-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanamide
• SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C12CCC1C(NC(=O)CCOCCOCCNc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
• InChI: InChI=1S/C45H51N7O10/c1-50-24-30(27-11-14-46-23-29(27)42(50)56)26-20-36(59-3)31(37(21-26)60-4)25-51(2)45-13-10-32(45)34(22-45)48-39(54)12-16-61-18-19-62-17-15-47-33-7-5-6-28-40(33)44(58)52(43(28)57)35-8-9-38(53)49-41(35)55/h5-7,11,14,20-21,23-24,32,34-35,47H,8-10,12-13,15-19,22,25H2,1-4H3,(H,48,54)(H,49,53,55)
• InChIKey: HRHSWIWLSXKZLU-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 199.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.94
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 N-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-2-bicyclo[2.2.0]hexanyl]-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanamide?

The IUPAC name of N-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-2-bicyclo[2.2.0]hexanyl]-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanamide (CID 154672413) is N-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-2-bicyclo[2.2.0]hexanyl]-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanamide.

What is the SMILES notation for N-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-2-bicyclo[2.2.0]hexanyl]-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanamide?

The canonical SMILES for N-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-2-bicyclo[2.2.0]hexanyl]-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C12CCC1C(NC(=O)CCOCCOCCNc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2.

What is the InChIKey of N-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-2-bicyclo[2.2.0]hexanyl]-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanamide?

The InChIKey is HRHSWIWLSXKZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N7O10/c1-50-24-30(27-11-14-46-23-29(27)42(50)56)26-20-36(59-3)31(37(21-26)60-4)25-51(2)45-13-10-32(45)34(22-45)48-39(54)12-16-61-18-19-62-17-15-47-33-7-5-6-28-40(33)44(58)52(43(28)57)35-8-9-38(53)49-41(35)55/h5-7,11,14,20-21,23-24,32,34-35,47H,8-10,12-13,15-19,22,25H2,1-4H3,(H,48,54)(H,49,53,55).

What are the key properties of N-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-2-bicyclo[2.2.0]hexanyl]-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanamide?

N-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-2-bicyclo[2.2.0]hexanyl]-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanamide has a molecular weight of 849.94 g/mol, XLogP of 3.02, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-2-bicyclo[2.2.0]hexanyl]-3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]propanamide is sourced from PubChem (CID 154672413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).