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

C22H23N3O5 — CID 139371042

IUPAC(2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-2-carboxylic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC[C@H]1C(=O)O
InChIInChI=1S/C22H23N3O5/c1-24-11-16(14-4-6-23-10-15(14)21(24)26)13-8-19(29-2)17(20(9-13)30-3)12-25-7-5-18(25)22(27)28/h4,6,8-11,18H,5,7,12H2,1-3H3,(H,27,28)/t18-/m0/s1
InChIKeyXQPHVVNZBXNUQP-SFHVURJKSA-N
MW409.44 g/mol
LogP2.28
Rot. Bonds6

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

(2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-2-carboxylic acid (PubChem CID 139371042) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-2-carboxylic acid
PubChem CID139371042
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-2-carboxylic acid
SMILESCOc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC[C@H]1C(=O)O
InChIInChI=1S/C22H23N3O5/c1-24-11-16(14-4-6-23-10-15(14)21(24)26)13-8-19(29-2)17(20(9-13)30-3)12-25-7-5-18(25)22(27)28/h4,6,8-11,18H,5,7,12H2,1-3H3,(H,27,28)/t18-/m0/s1
InChIKeyXQPHVVNZBXNUQP-SFHVURJKSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-2-carboxylic acid (CID 139371042) is (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-2-carboxylic acid is COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-2-carboxylic acid?
The InChIKey is XQPHVVNZBXNUQP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-24-11-16(14-4-6-23-10-15(14)21(24)26)13-8-19(29-2)17(20(9-13)30-3)12-25-7-5-18(25)22(27)28/h4,6,8-11,18H,5,7,12H2,1-3H3,(H,27,28)/t18-/m0/s1.
What are the key properties of (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-2-carboxylic acid?
(2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-2-carboxylic acid has a molecular weight of 409.44 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2,6-dimethoxy-4-(2-methyl-1-oxo-2,7-naphthyridin-4-yl)phenyl]methyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 139371042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).