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

C42H49N7O10 — CID 155026805

IUPAC5-[4-[2-[3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]propoxy]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)CCCOCCN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.O=CO
InChIInChI=1S/C41H47N7O8.CH2O2/c1-44(24-33-35(54-3)20-26(21-36(33)55-4)32-25-45(2)39(51)31-23-42-11-10-28(31)32)12-5-18-56-19-17-46-13-15-47(16-14-46)27-6-7-29-30(22-27)41(53)48(40(29)52)34-8-9-37(49)43-38(34)50;2-1-3/h6-7,10-11,20-23,25,34H,5,8-9,12-19,24H2,1-4H3,(H,43,49,50);1H,(H,2,3)
InChIKeyYZVWLOSUNNYNML-UHFFFAOYSA-N
MW811.89 g/mol
LogP2.38
Rot. Bonds14

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

5-[4-[2-[3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]propoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid (PubChem CID 155026805) has the molecular formula C42H49N7O10 and a molecular weight of 811.89 g/mol. Its IUPAC name is 5-[4-[2-[3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]propoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid.

Molecular Properties

Compound Name5-[4-[2-[3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]propoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid
PubChem CID155026805
Molecular FormulaC42H49N7O10
Molecular Weight811.89 g/mol
Exact Mass811.35
IUPAC Name5-[4-[2-[3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]propoxy]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)CCCOCCN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.O=CO
InChIInChI=1S/C41H47N7O8.CH2O2/c1-44(24-33-35(54-3)20-26(21-36(33)55-4)32-25-45(2)39(51)31-23-42-11-10-28(31)32)12-5-18-56-19-17-46-13-15-47(16-14-46)27-6-7-29-30(22-27)41(53)48(40(29)52)34-8-9-37(49)43-38(34)50;2-1-3/h6-7,10-11,20-23,25,34H,5,8-9,12-19,24H2,1-4H3,(H,43,49,50);1H,(H,2,3)
InChIKeyYZVWLOSUNNYNML-UHFFFAOYSA-N
XLogP2.38
TPSA193.15 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.89
LogP ≤ 52.38
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'}

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]propoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid?
The IUPAC name of 5-[4-[2-[3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]propoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid (CID 155026805) is 5-[4-[2-[3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]propoxy]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-[3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]propoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid?
The canonical SMILES for 5-[4-[2-[3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]propoxy]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)CCCOCCN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.O=CO.
What is the InChIKey of 5-[4-[2-[3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]propoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid?
The InChIKey is YZVWLOSUNNYNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N7O8.CH2O2/c1-44(24-33-35(54-3)20-26(21-36(33)55-4)32-25-45(2)39(51)31-23-42-11-10-28(31)32)12-5-18-56-19-17-46-13-15-47(16-14-46)27-6-7-29-30(22-27)41(53)48(40(29)52)34-8-9-37(49)43-38(34)50;2-1-3/h6-7,10-11,20-23,25,34H,5,8-9,12-19,24H2,1-4H3,(H,43,49,50);1H,(H,2,3).
What are the key properties of 5-[4-[2-[3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]propoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid?
5-[4-[2-[3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]propoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid has a molecular weight of 811.89 g/mol, XLogP of 2.38, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[3-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]propoxy]ethyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid is sourced from PubChem (CID 155026805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).