[6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid

C19H26BN3O5 — CID 140943955

IUPAC[6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid
SMILESCCOC(=O)c1cn(C(C)(C)CN2CCCC2)c2ncc(B(O)O)cc2c1=O
InChIInChI=1S/C19H26BN3O5/c1-4-28-18(25)15-11-23(19(2,3)12-22-7-5-6-8-22)17-14(16(15)24)9-13(10-21-17)20(26)27/h9-11,26-27H,4-8,12H2,1-3H3
InChIKeyNJDGSRUBUPMWPX-UHFFFAOYSA-N
MW387.25 g/mol
LogP0.08
Rot. Bonds6

About [6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid

[6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid (PubChem CID 140943955) has the molecular formula C19H26BN3O5 and a molecular weight of 387.25 g/mol. Its IUPAC name is [6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid.

Molecular Properties

Compound Name[6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid
PubChem CID140943955
Molecular FormulaC19H26BN3O5
Molecular Weight387.25 g/mol
Exact Mass387.20
IUPAC Name[6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid
SMILESCCOC(=O)c1cn(C(C)(C)CN2CCCC2)c2ncc(B(O)O)cc2c1=O
InChIInChI=1S/C19H26BN3O5/c1-4-28-18(25)15-11-23(19(2,3)12-22-7-5-6-8-22)17-14(16(15)24)9-13(10-21-17)20(26)27/h9-11,26-27H,4-8,12H2,1-3H3
InChIKeyNJDGSRUBUPMWPX-UHFFFAOYSA-N
XLogP0.08
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.25
LogP ≤ 50.08
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
[6-ethoxycarbonyl-5-oxo-8-(pyridin-4-ylmethyl)-1,8-naphthyridin-3-yl]boronic acid
CID 140943983
(5-ethoxycarbonyl-6-methoxy-3-pyridinyl)boronic acid
CID 170902896
ethyl 6-aminooxy-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90120654
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 58334580
ethyl 7-bromo-1-tert-butyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 87460262
ethyl 1-tert-butyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
CID 166604376
ethyl 6-amino-1-cyclopropyl-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylate
CID 10337378
CID 89004727
CID 89004727
ethyl 8-cyclohexyl-5-oxo-2-(3-pyrrolidin-1-ylpropylamino)pyrido[2,3-d]pyrimidine-6-carboxylate
CID 68583351
(2-ethoxycarbonylpyrimidin-5-yl)boronic acid
CID 75201258
ethyl 8-ethyl-3-methanidyl-5-oxopyrido[2,3-c]pyridazine-6-carboxylate;yttrium(3+)
CID 20794343

Frequently Asked Questions

What is the IUPAC name of [6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid?
The IUPAC name of [6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid (CID 140943955) is [6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid.
What is the SMILES notation for [6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid?
The canonical SMILES for [6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid is CCOC(=O)c1cn(C(C)(C)CN2CCCC2)c2ncc(B(O)O)cc2c1=O.
What is the InChIKey of [6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid?
The InChIKey is NJDGSRUBUPMWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BN3O5/c1-4-28-18(25)15-11-23(19(2,3)12-22-7-5-6-8-22)17-14(16(15)24)9-13(10-21-17)20(26)27/h9-11,26-27H,4-8,12H2,1-3H3.
What are the key properties of [6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid?
[6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid has a molecular weight of 387.25 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-ethoxycarbonyl-8-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)-5-oxo-1,8-naphthyridin-3-yl]boronic acid is sourced from PubChem (CID 140943955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).