2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]acetic acid

C23H25N3O5 — CID 139370928

IUPAC2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]acetic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(CC(=O)O)C1
InChIInChI=1S/C23H25N3O5/c1-25-12-18(16-4-5-24-9-17(16)23(25)29)15-7-20(30-2)19(21(8-15)31-3)13-26-10-14(11-26)6-22(27)28/h4-5,7-9,12,14H,6,10-11,13H2,1-3H3,(H,27,28)
InChIKeyCVFQGAJGNOZOCZ-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.52
Rot. Bonds7

About 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]acetic acid

2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]acetic acid (PubChem CID 139370928) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 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]acetic acid.

Molecular Properties

Compound Name2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]acetic acid
PubChem CID139370928
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]acetic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(CC(=O)O)C1
InChIInChI=1S/C23H25N3O5/c1-25-12-18(16-4-5-24-9-17(16)23(25)29)15-7-20(30-2)19(21(8-15)31-3)13-26-10-14(11-26)6-22(27)28/h4-5,7-9,12,14H,6,10-11,13H2,1-3H3,(H,27,28)
InChIKeyCVFQGAJGNOZOCZ-UHFFFAOYSA-N
XLogP2.52
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]acetic 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]acetic acid (CID 139370928) is 2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]acetic 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]acetic 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]acetic acid is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(CC(=O)O)C1.
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]acetic acid?
The InChIKey is CVFQGAJGNOZOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-25-12-18(16-4-5-24-9-17(16)23(25)29)15-7-20(30-2)19(21(8-15)31-3)13-26-10-14(11-26)6-22(27)28/h4-5,7-9,12,14H,6,10-11,13H2,1-3H3,(H,27,28).
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]acetic acid?
2-[1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidin-3-yl]acetic acid has a molecular weight of 423.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]acetic acid is sourced from PubChem (CID 139370928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).