5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C44H47N9O8 — CID 154672074

IUPAC5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCC(n2cc(COC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nn2)CC1
InChIInChI=1S/C44H47N9O8/c1-49-23-35(31-8-13-45-21-34(31)42(49)56)26-18-38(59-2)36(39(19-26)60-3)24-50-14-9-28(10-15-50)52-22-27(47-48-52)25-61-30-11-16-51(17-12-30)29-4-5-32-33(20-29)44(58)53(43(32)57)37-6-7-40(54)46-41(37)55/h4-5,8,13,18-23,28,30,37H,6-7,9-12,14-17,24-25H2,1-3H3,(H,46,54,55)
InChIKeyWZLLYAQDBZBROC-UHFFFAOYSA-N
MW829.92 g/mol
LogP3.63
Rot. Bonds11

About 5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 154672074) has the molecular formula C44H47N9O8 and a molecular weight of 829.92 g/mol. Its IUPAC name is 5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID154672074
Molecular FormulaC44H47N9O8
Molecular Weight829.92 g/mol
Exact Mass829.35
IUPAC Name5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCC(n2cc(COC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nn2)CC1
InChIInChI=1S/C44H47N9O8/c1-49-23-35(31-8-13-45-21-34(31)42(49)56)26-18-38(59-2)36(39(19-26)60-3)24-50-14-9-28(10-15-50)52-22-27(47-48-52)25-61-30-11-16-51(17-12-30)29-4-5-32-33(20-29)44(58)53(43(32)57)37-6-7-40(54)46-41(37)55/h4-5,8,13,18-23,28,30,37H,6-7,9-12,14-17,24-25H2,1-3H3,(H,46,54,55)
InChIKeyWZLLYAQDBZBROC-UHFFFAOYSA-N
XLogP3.63
TPSA183.32 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.92
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 154672074) is 5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCC(n2cc(COC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nn2)CC1.
What is the InChIKey of 5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is WZLLYAQDBZBROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N9O8/c1-49-23-35(31-8-13-45-21-34(31)42(49)56)26-18-38(59-2)36(39(19-26)60-3)24-50-14-9-28(10-15-50)52-22-27(47-48-52)25-61-30-11-16-51(17-12-30)29-4-5-32-33(20-29)44(58)53(43(32)57)37-6-7-40(54)46-41(37)55/h4-5,8,13,18-23,28,30,37H,6-7,9-12,14-17,24-25H2,1-3H3,(H,46,54,55).
What are the key properties of 5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 829.92 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[1-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 154672074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).