[6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid

C17H16BN3O5 — CID 140943983

IUPAC[6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid
SMILESCCOC(=O)c1cn(Cc2ccncc2)c2ncc(B(O)O)cc2c1=O
InChIInChI=1S/C17H16BN3O5/c1-2-26-17(23)14-10-21(9-11-3-5-19-6-4-11)16-13(15(14)22)7-12(8-20-16)18(24)25/h3-8,10,24-25H,2,9H2,1H3
InChIKeyNEAMEOZJXSITAS-UHFFFAOYSA-N
MW353.14 g/mol
LogP-0.30
Rot. Bonds5

About [6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid

[6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid (PubChem CID 140943983) has the molecular formula C17H16BN3O5 and a molecular weight of 353.14 g/mol. Its IUPAC name is [6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid.

Molecular Properties

Compound Name[6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid
PubChem CID140943983
Molecular FormulaC17H16BN3O5
Molecular Weight353.14 g/mol
Exact Mass353.12
IUPAC Name[6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid
SMILESCCOC(=O)c1cn(Cc2ccncc2)c2ncc(B(O)O)cc2c1=O
InChIInChI=1S/C17H16BN3O5/c1-2-26-17(23)14-10-21(9-11-3-5-19-6-4-11)16-13(15(14)22)7-12(8-20-16)18(24)25/h3-8,10,24-25H,2,9H2,1H3
InChIKeyNEAMEOZJXSITAS-UHFFFAOYSA-N
XLogP-0.30
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.14
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(6-ethoxycarbonyl-8-ethyl-5-oxo-1,8-naphthyridin-3-yl)boronic acid
CID 140944007
ethyl 6-bromo-4-oxo-1-(pyridin-4-ylmethyl)-1,7-naphthyridine-3-carboxylate
CID 87918839
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
ethyl 4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418155
[6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid
CID 140943955
ethyl 6-aminooxy-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90120654
ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418743
ethyl 1-[(4-chlorophenyl)methyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 50790358
ethyl 8-ethyl-5-oxo-2-pyridin-4-ylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 12847897
(5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid
CID 170902896
ethyl 8-methyl-5-oxo-2-pyridin-4-ylpyrido[2,3-d]pyrimidine-6-carboxylate
CID 21497074
ethyl 1-ethyl-7-(3-methyl-4-pyridinyl)-4-oxoquinoline-3-carboxylate
CID 13402590

Frequently Asked Questions

What is the IUPAC name of [6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid?
The IUPAC name of [6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid (CID 140943983) is [6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid.
What is the SMILES notation for [6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid?
The canonical SMILES for [6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid is CCOC(=O)c1cn(Cc2ccncc2)c2ncc(B(O)O)cc2c1=O.
What is the InChIKey of [6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid?
The InChIKey is NEAMEOZJXSITAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BN3O5/c1-2-26-17(23)14-10-21(9-11-3-5-19-6-4-11)16-13(15(14)22)7-12(8-20-16)18(24)25/h3-8,10,24-25H,2,9H2,1H3.
What are the key properties of [6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid?
[6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid has a molecular weight of 353.14 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid is sourced from PubChem (CID 140943983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).