5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid

C41H47N7O10 — CID 155026793

IUPAC5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)CCOCCN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.O=CO
InChIInChI=1S/C40H45N7O8.CH2O2/c1-43(23-32-34(53-3)19-25(20-35(32)54-4)31-24-44(2)38(50)30-22-41-10-9-27(30)31)15-17-55-18-16-45-11-13-46(14-12-45)26-5-6-28-29(21-26)40(52)47(39(28)51)33-7-8-36(48)42-37(33)49;2-1-3/h5-6,9-10,19-22,24,33H,7-8,11-18,23H2,1-4H3,(H,42,48,49);1H,(H,2,3)
InChIKeyTUQVNQIUOPZSDZ-UHFFFAOYSA-N
MW797.87 g/mol
LogP1.99
Rot. Bonds13

About 5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid

5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid (PubChem CID 155026793) has the molecular formula C41H47N7O10 and a molecular weight of 797.87 g/mol. Its IUPAC name is 5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid.

Molecular Properties

Compound Name5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid
PubChem CID155026793
Molecular FormulaC41H47N7O10
Molecular Weight797.87 g/mol
Exact Mass797.34
IUPAC Name5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)CCOCCN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.O=CO
InChIInChI=1S/C40H45N7O8.CH2O2/c1-43(23-32-34(53-3)19-25(20-35(32)54-4)31-24-44(2)38(50)30-22-41-10-9-27(30)31)15-17-55-18-16-45-11-13-46(14-12-45)26-5-6-28-29(21-26)40(52)47(39(28)51)33-7-8-36(48)42-37(33)49;2-1-3/h5-6,9-10,19-22,24,33H,7-8,11-18,23H2,1-4H3,(H,42,48,49);1H,(H,2,3)
InChIKeyTUQVNQIUOPZSDZ-UHFFFAOYSA-N
XLogP1.99
TPSA193.15 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.87
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid?
The IUPAC name of 5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid (CID 155026793) is 5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid.
What is the SMILES notation for 5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid?
The canonical SMILES for 5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)CCOCCN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.O=CO.
What is the InChIKey of 5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid?
The InChIKey is TUQVNQIUOPZSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N7O8.CH2O2/c1-43(23-32-34(53-3)19-25(20-35(32)54-4)31-24-44(2)38(50)30-22-41-10-9-27(30)31)15-17-55-18-16-45-11-13-46(14-12-45)26-5-6-28-29(21-26)40(52)47(39(28)51)33-7-8-36(48)42-37(33)49;2-1-3/h5-6,9-10,19-22,24,33H,7-8,11-18,23H2,1-4H3,(H,42,48,49);1H,(H,2,3).
What are the key properties of 5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid?
5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid has a molecular weight of 797.87 g/mol, XLogP of 1.99, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]ethoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid is sourced from PubChem (CID 155026793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).