4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid

C21H21N3O4 — CID 169436770

About 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid

4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid (PubChem CID 169436770) has the molecular formula C21H21N3O4 and a molecular weight of 383.39 g/mol. Its IUPAC name is 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
• PubChem CID: 169436770
• Molecular Formula: C21H21N3O4
• Molecular Weight: 383.39 g/mol
• Exact Mass: 383.17
• IUPAC Name: 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid
• SMILES: CCOc1ncc(C)c2c1C(c1ccc(C#N)cc1OC)[13C]([13C](=O)O)=[13C]([13CH3])N2
• InChI: InChI=1S/C21H21N3O4/c1-5-28-20-18-17(14-7-6-13(9-22)8-15(14)27-4)16(21(25)26)12(3)24-19(18)11(2)10-23-20/h6-8,10,17,24H,5H2,1-4H3,(H,25,26)/i3+1,12+1,16+1,21+1
• InChIKey: CTEQWCKBTWAWIH-JPHYWTDKSA-N
• XLogP: 3.59
• TPSA: 104.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.39
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid?

The IUPAC name of 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid (CID 169436770) is 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid?

The canonical SMILES for 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid is CCOc1ncc(C)c2c1C(c1ccc(C#N)cc1OC)[13C]([13C](=O)O)=[13C]([13CH3])N2.

What is the InChIKey of 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid?

The InChIKey is CTEQWCKBTWAWIH-JPHYWTDKSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-5-28-20-18-17(14-7-6-13(9-22)8-15(14)27-4)16(21(25)26)12(3)24-19(18)11(2)10-23-20/h6-8,10,17,24H,5H2,1-4H3,(H,25,26)/i3+1,12+1,16+1,21+1.

What are the key properties of 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid?

4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid has a molecular weight of 383.39 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-8-methyl-2-(113C)methyl-1,4-dihydro-1,6-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 169436770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).