2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid

C41H47N7O10 — CID 139371217

IUPAC2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)CC(=O)N(C)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=CO
InChIInChI=1S/C40H45N7O8.CH2O2/c1-44(21-29-32(54-4)18-24(19-33(29)55-5)28-22-46(3)38(51)27-20-41-16-14-25(27)28)23-35(49)45(2)17-8-6-7-15-42-30-11-9-10-26-36(30)40(53)47(39(26)52)31-12-13-34(48)43-37(31)50;2-1-3/h9-11,14,16,18-20,22,31,42H,6-8,12-13,15,17,21,23H2,1-5H3,(H,43,48,50);1H,(H,2,3)
InChIKeyQTIQYKSVSJXFLR-UHFFFAOYSA-N
MW797.87 g/mol
LogP2.89
Rot. Bonds15

About 2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid

2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid (PubChem CID 139371217) has the molecular formula C41H47N7O10 and a molecular weight of 797.87 g/mol. Its IUPAC name is 2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid.

Molecular Properties

Compound Name2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid
PubChem CID139371217
Molecular FormulaC41H47N7O10
Molecular Weight797.87 g/mol
Exact Mass797.34
IUPAC Name2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)CC(=O)N(C)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=CO
InChIInChI=1S/C40H45N7O8.CH2O2/c1-44(21-29-32(54-4)18-24(19-33(29)55-5)28-22-46(3)38(51)27-20-41-16-14-25(27)28)23-35(49)45(2)17-8-6-7-15-42-30-11-9-10-26-36(30)40(53)47(39(26)52)31-12-13-34(48)43-37(31)50;2-1-3/h9-11,14,16,18-20,22,31,42H,6-8,12-13,15,17,21,23H2,1-5H3,(H,43,48,50);1H,(H,2,3)
InChIKeyQTIQYKSVSJXFLR-UHFFFAOYSA-N
XLogP2.89
TPSA209.78 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.87
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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 2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid?
The IUPAC name of 2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid (CID 139371217) is 2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid.
What is the SMILES notation for 2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid?
The canonical SMILES for 2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)CC(=O)N(C)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=CO.
What is the InChIKey of 2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid?
The InChIKey is QTIQYKSVSJXFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N7O8.CH2O2/c1-44(21-29-32(54-4)18-24(19-33(29)55-5)28-22-46(3)38(51)27-20-41-16-14-25(27)28)23-35(49)45(2)17-8-6-7-15-42-30-11-9-10-26-36(30)40(53)47(39(26)52)31-12-13-34(48)43-37(31)50;2-1-3/h9-11,14,16,18-20,22,31,42H,6-8,12-13,15,17,21,23H2,1-5H3,(H,43,48,50);1H,(H,2,3).
What are the key properties of 2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid?
2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid has a molecular weight of 797.87 g/mol, XLogP of 2.89, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl-methylamino]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylacetamide;formic acid is sourced from PubChem (CID 139371217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).