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

C22H23N3O5 — CID 139371055

IUPAC1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C22H23N3O5/c1-24-11-17(15-4-5-23-8-16(15)21(24)26)13-6-19(29-2)18(20(7-13)30-3)12-25-9-14(10-25)22(27)28/h4-8,11,14H,9-10,12H2,1-3H3,(H,27,28)
InChIKeyZNONDKOVJPGEBG-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.13
Rot. Bonds6

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

1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 139371055) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID139371055
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxylic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)O)C1
InChIInChI=1S/C22H23N3O5/c1-24-11-17(15-4-5-23-8-16(15)21(24)26)13-6-19(29-2)18(20(7-13)30-3)12-25-9-14(10-25)22(27)28/h4-8,11,14H,9-10,12H2,1-3H3,(H,27,28)
InChIKeyZNONDKOVJPGEBG-UHFFFAOYSA-N
XLogP2.13
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxylic acid (CID 139371055) is 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxylic acid is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ZNONDKOVJPGEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-24-11-17(15-4-5-23-8-16(15)21(24)26)13-6-19(29-2)18(20(7-13)30-3)12-25-9-14(10-25)22(27)28/h4-8,11,14H,9-10,12H2,1-3H3,(H,27,28).
What are the key properties of 1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]azetidine-3-carboxylic acid is sourced from PubChem (CID 139371055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).