1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid

C45H53N7O10 — CID 155026797

IUPAC1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)C1.O=CO
InChIInChI=1S/C44H51N7O8.CH2O2/c1-48-25-32(29-16-19-45-22-31(29)41(48)54)27-20-36(58-3)33(37(21-27)59-4)26-50-23-28(24-50)40(53)47-18-10-8-6-5-7-9-17-46-34-13-11-12-30-39(34)44(57)51(42(30)55)35-14-15-38(52)49(2)43(35)56;2-1-3/h11-13,16,19-22,25,28,35,46H,5-10,14-15,17-18,23-24,26H2,1-4H3,(H,47,53);1H,(H,2,3)
InChIKeyVIVVDEMLVTVXNN-UHFFFAOYSA-N
MW851.96 g/mol
LogP4.06
Rot. Bonds17

About 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid

1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid (PubChem CID 155026797) has the molecular formula C45H53N7O10 and a molecular weight of 851.96 g/mol. Its IUPAC name is 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid.

Molecular Properties

Compound Name1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid
PubChem CID155026797
Molecular FormulaC45H53N7O10
Molecular Weight851.96 g/mol
Exact Mass851.39
IUPAC Name1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)C1.O=CO
InChIInChI=1S/C44H51N7O8.CH2O2/c1-48-25-32(29-16-19-45-22-31(29)41(48)54)27-20-36(58-3)33(37(21-27)59-4)26-50-23-28(24-50)40(53)47-18-10-8-6-5-7-9-17-46-34-13-11-12-30-39(34)44(57)51(42(30)55)35-14-15-38(52)49(2)43(35)56;2-1-3/h11-13,16,19-22,25,28,35,46H,5-10,14-15,17-18,23-24,26H2,1-4H3,(H,47,53);1H,(H,2,3)
InChIKeyVIVVDEMLVTVXNN-UHFFFAOYSA-N
XLogP4.06
TPSA209.78 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.96
LogP ≤ 54.06
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 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid?
The IUPAC name of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid (CID 155026797) is 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid.
What is the SMILES notation for 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid?
The canonical SMILES for 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)N(C)C2=O)C3=O)C1.O=CO.
What is the InChIKey of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid?
The InChIKey is VIVVDEMLVTVXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N7O8.CH2O2/c1-48-25-32(29-16-19-45-22-31(29)41(48)54)27-20-36(58-3)33(37(21-27)59-4)26-50-23-28(24-50)40(53)47-18-10-8-6-5-7-9-17-46-34-13-11-12-30-39(34)44(57)51(42(30)55)35-14-15-38(52)49(2)43(35)56;2-1-3/h11-13,16,19-22,25,28,35,46H,5-10,14-15,17-18,23-24,26H2,1-4H3,(H,47,53);1H,(H,2,3).
What are the key properties of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid?
1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid has a molecular weight of 851.96 g/mol, XLogP of 4.06, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[8-[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]azetidine-3-carboxamide;formic acid is sourced from PubChem (CID 155026797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).