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

C45H53N7O10 — CID 155026815

IUPAC2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide;formic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(CC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.O=CO
InChIInChI=1S/C44H51N7O8.CH2O2/c1-49-25-32(29-15-18-45-22-31(29)42(49)55)28-20-36(58-2)33(37(21-28)59-3)26-50-23-27(24-50)19-39(53)47-17-9-7-5-4-6-8-16-46-34-12-10-11-30-40(34)44(57)51(43(30)56)35-13-14-38(52)48-41(35)54;2-1-3/h10-12,15,18,20-22,25,27,35,46H,4-9,13-14,16-17,19,23-24,26H2,1-3H3,(H,47,53)(H,48,52,54);1H,(H,2,3)
InChIKeyPXBUUQOJNGYQKO-UHFFFAOYSA-N
MW851.96 g/mol
LogP4.11
Rot. Bonds18

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

2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide;formic acid (PubChem CID 155026815) has the molecular formula C45H53N7O10 and a molecular weight of 851.96 g/mol. Its IUPAC name is 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide;formic acid.

Molecular Properties

Compound Name2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide;formic acid
PubChem CID155026815
Molecular FormulaC45H53N7O10
Molecular Weight851.96 g/mol
Exact Mass851.39
IUPAC Name2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide;formic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(CC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.O=CO
InChIInChI=1S/C44H51N7O8.CH2O2/c1-49-25-32(29-15-18-45-22-31(29)42(49)55)28-20-36(58-2)33(37(21-28)59-3)26-50-23-27(24-50)19-39(53)47-17-9-7-5-4-6-8-16-46-34-12-10-11-30-40(34)44(57)51(43(30)56)35-13-14-38(52)48-41(35)54;2-1-3/h10-12,15,18,20-22,25,27,35,46H,4-9,13-14,16-17,19,23-24,26H2,1-3H3,(H,47,53)(H,48,52,54);1H,(H,2,3)
InChIKeyPXBUUQOJNGYQKO-UHFFFAOYSA-N
XLogP4.11
TPSA218.57 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.96
LogP ≤ 54.11
H-Bond Donors ≤ 54
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-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide;formic acid?
The IUPAC name of 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide;formic acid (CID 155026815) is 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide;formic acid.
What is the SMILES notation for 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide;formic acid?
The canonical SMILES for 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide;formic acid is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(CC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.O=CO.
What is the InChIKey of 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide;formic acid?
The InChIKey is PXBUUQOJNGYQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51N7O8.CH2O2/c1-49-25-32(29-15-18-45-22-31(29)42(49)55)28-20-36(58-2)33(37(21-28)59-3)26-50-23-27(24-50)19-39(53)47-17-9-7-5-4-6-8-16-46-34-12-10-11-30-40(34)44(57)51(43(30)56)35-13-14-38(52)48-41(35)54;2-1-3/h10-12,15,18,20-22,25,27,35,46H,4-9,13-14,16-17,19,23-24,26H2,1-3H3,(H,47,53)(H,48,52,54);1H,(H,2,3).
What are the key properties of 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide;formic acid?
2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide;formic acid has a molecular weight of 851.96 g/mol, XLogP of 4.11, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]-N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octyl]acetamide;formic acid is sourced from PubChem (CID 155026815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).