5-[2-[3-[7-[[4-[6-(dimethylamino)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C42H45N7O10 — CID 167395322

About 5-[2-[3-[7-[[4-[6-(dimethylamino)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[3-[7-[[4-[6-(dimethylamino)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167395322) has the molecular formula C42H45N7O10 and a molecular weight of 807.86 g/mol. Its IUPAC name is 5-[2-[3-[7-[[4-[6-(dimethylamino)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[3-[7-[[4-[6-(dimethylamino)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167395322
• Molecular Formula: C42H45N7O10
• Molecular Weight: 807.86 g/mol
• Exact Mass: 807.32
• IUPAC Name: 5-[2-[3-[7-[[4-[6-(dimethylamino)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(-c2c[nH]c(=O)c3cnc(N(C)C)cc23)cc(O)c1CN1CC2CN(C(=O)CCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CCC21
• InChI: InChI=1S/C42H45N7O10/c1-46(2)36-17-27-29(18-44-39(53)30(27)19-43-36)23-14-34(50)31(35(15-23)57-3)22-48-21-24-20-47(10-8-32(24)48)38(52)9-11-58-12-13-59-25-4-5-26-28(16-25)42(56)49(41(26)55)33-6-7-37(51)45-40(33)54/h4-5,14-19,24,32-33,50H,6-13,20-22H2,1-3H3,(H,44,53)(H,45,51,54)
• InChIKey: KGUCJPJYZMFGMJ-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 204.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.86
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[7-[[4-[6-(dimethylamino)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[2-[3-[7-[[4-[6-(dimethylamino)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167395322) is 5-[2-[3-[7-[[4-[6-(dimethylamino)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[3-[7-[[4-[6-(dimethylamino)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[2-[3-[7-[[4-[6-(dimethylamino)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(-c2c[nH]c(=O)c3cnc(N(C)C)cc23)cc(O)c1CN1CC2CN(C(=O)CCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CCC21.

What is the InChIKey of 5-[2-[3-[7-[[4-[6-(dimethylamino)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is KGUCJPJYZMFGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N7O10/c1-46(2)36-17-27-29(18-44-39(53)30(27)19-43-36)23-14-34(50)31(35(15-23)57-3)22-48-21-24-20-47(10-8-32(24)48)38(52)9-11-58-12-13-59-25-4-5-26-28(16-25)42(56)49(41(26)55)33-6-7-37(51)45-40(33)54/h4-5,14-19,24,32-33,50H,6-13,20-22H2,1-3H3,(H,44,53)(H,45,51,54).

What are the key properties of 5-[2-[3-[7-[[4-[6-(dimethylamino)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[2-[3-[7-[[4-[6-(dimethylamino)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 807.86 g/mol, XLogP of 2.29, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[7-[[4-[6-(dimethylamino)-1-oxo-2H-2,7-naphthyridin-4-yl]-2-hydroxy-6-methoxyphenyl]methyl]-3,7-diazabicyclo[4.2.0]octan-3-yl]-3-oxopropoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167395322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).