[4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate

C21H21N3O5 — CID 69091026

IUPAC[4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate
SMILESCCOc1nc(C)cc2c1C(c1ccc(C#N)cc1OC)C(OC(=O)O)=C(C)N2
InChIInChI=1S/C21H21N3O5/c1-5-28-20-18-15(8-11(2)23-20)24-12(3)19(29-21(25)26)17(18)14-7-6-13(10-22)9-16(14)27-4/h6-9,17,24H,5H2,1-4H3,(H,25,26)
InChIKeyAFODDKRJSLBPIA-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.15
Rot. Bonds5

About [4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate

[4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate (PubChem CID 69091026) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate
PubChem CID69091026
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate
SMILESCCOc1nc(C)cc2c1C(c1ccc(C#N)cc1OC)C(OC(=O)O)=C(C)N2
InChIInChI=1S/C21H21N3O5/c1-5-28-20-18-15(8-11(2)23-20)24-12(3)19(29-21(25)26)17(18)14-7-6-13(10-22)9-16(14)27-4/h6-9,17,24H,5H2,1-4H3,(H,25,26)
InChIKeyAFODDKRJSLBPIA-UHFFFAOYSA-N
XLogP4.15
TPSA113.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate?
The IUPAC name of [4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate (CID 69091026) is [4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate.
What is the SMILES notation for [4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate?
The canonical SMILES for [4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate is CCOc1nc(C)cc2c1C(c1ccc(C#N)cc1OC)C(OC(=O)O)=C(C)N2.
What is the InChIKey of [4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate?
The InChIKey is AFODDKRJSLBPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-5-28-20-18-15(8-11(2)23-20)24-12(3)19(29-21(25)26)17(18)14-7-6-13(10-22)9-16(14)27-4/h6-9,17,24H,5H2,1-4H3,(H,25,26).
What are the key properties of [4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate?
[4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate has a molecular weight of 395.42 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyano-2-methoxyphenyl)-5-ethoxy-2,7-dimethyl-1,4-dihydro-1,6-naphthyridin-3-yl] hydrogen carbonate is sourced from PubChem (CID 69091026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).