1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide

C41H45N7O8 — CID 154672113

IUPAC1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)N(C)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C41H45N7O8/c1-45(16-7-5-6-14-43-31-10-8-9-27-36(31)41(54)48(40(27)53)32-11-12-35(49)44-37(32)50)38(51)25-20-47(21-25)23-30-33(55-3)17-24(18-34(30)56-4)29-22-46(2)39(52)28-19-42-15-13-26(28)29/h8-10,13,15,17-19,22,25,32,43H,5-7,11-12,14,16,20-21,23H2,1-4H3,(H,44,49,50)
InChIKeyFEAILRVEOMVANH-UHFFFAOYSA-N
MW763.85 g/mol
LogP3.19
Rot. Bonds14

About 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide

1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide (PubChem CID 154672113) has the molecular formula C41H45N7O8 and a molecular weight of 763.85 g/mol. Its IUPAC name is 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide
PubChem CID154672113
Molecular FormulaC41H45N7O8
Molecular Weight763.85 g/mol
Exact Mass763.33
IUPAC Name1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)N(C)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
InChIInChI=1S/C41H45N7O8/c1-45(16-7-5-6-14-43-31-10-8-9-27-36(31)41(54)48(40(27)53)32-11-12-35(49)44-37(32)50)38(51)25-20-47(21-25)23-30-33(55-3)17-24(18-34(30)56-4)29-22-46(2)39(52)28-19-42-15-13-26(28)29/h8-10,13,15,17-19,22,25,32,43H,5-7,11-12,14,16,20-21,23H2,1-4H3,(H,44,49,50)
InChIKeyFEAILRVEOMVANH-UHFFFAOYSA-N
XLogP3.19
TPSA172.48 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.85
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide (CID 154672113) is 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)N(C)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1.
What is the InChIKey of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide?
The InChIKey is FEAILRVEOMVANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N7O8/c1-45(16-7-5-6-14-43-31-10-8-9-27-36(31)41(54)48(40(27)53)32-11-12-35(49)44-37(32)50)38(51)25-20-47(21-25)23-30-33(55-3)17-24(18-34(30)56-4)29-22-46(2)39(52)28-19-42-15-13-26(28)29/h8-10,13,15,17-19,22,25,32,43H,5-7,11-12,14,16,20-21,23H2,1-4H3,(H,44,49,50).
What are the key properties of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide?
1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]-N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide has a molecular weight of 763.85 g/mol, XLogP of 3.19, 14 rotatable bonds, 2 hydrogen bond donors, and 12 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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentyl]-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 154672113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).