1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate

C39H38N4O11 — CID 159005838

IUPAC1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O.O=c1oc(=O)n(Cc2ccccc2)c2ncccc12
InChIInChI=1S/C18H16N2O4.C14H10N2O3.C7H12O4/c1-2-24-18(23)14-15(21)13-9-6-10-19-16(13)20(17(14)22)11-12-7-4-3-5-8-12;17-13-11-7-4-8-15-12(11)16(14(18)19-13)9-10-5-2-1-3-6-10;1-3-10-6(8)5-7(9)11-4-2/h3-10,21H,2,11H2,1H3;1-8H,9H2;3-5H2,1-2H3
InChIKeyJRXGQLSRHCGBFG-UHFFFAOYSA-N
MW738.75 g/mol
LogP4.23
Rot. Bonds10

About 1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate

1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 159005838) has the molecular formula C39H38N4O11 and a molecular weight of 738.75 g/mol. Its IUPAC name is 1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID159005838
Molecular FormulaC39H38N4O11
Molecular Weight738.75 g/mol
Exact Mass738.25
IUPAC Name1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O.O=c1oc(=O)n(Cc2ccccc2)c2ncccc12
InChIInChI=1S/C18H16N2O4.C14H10N2O3.C7H12O4/c1-2-24-18(23)14-15(21)13-9-6-10-19-16(13)20(17(14)22)11-12-7-4-3-5-8-12;17-13-11-7-4-8-15-12(11)16(14(18)19-13)9-10-5-2-1-3-6-10;1-3-10-6(8)5-7(9)11-4-2/h3-10,21H,2,11H2,1H3;1-8H,9H2;3-5H2,1-2H3
InChIKeyJRXGQLSRHCGBFG-UHFFFAOYSA-N
XLogP4.23
TPSA199.12 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.75
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[1-[(2-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 6621321
methyl 2-[2,4-dioxo-1-[3-(trifluoromethyl)benzyl]-1,4-dihydropyrido[2,3-d]pyrimidin-3(2H)-yl]nicotinate
CID 16193851
6-[(5,8-Dimethyl-7-oxo-1,8-naphthyridin-2-yl)-ethylamino]pyridine-3-carboxylic acid
CID 49865444
Methyl 2-[1-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 22423762
2-(4-Fluorophenyl)ethyl 4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate
CID 168151029
2-(4-Fluorophenyl)ethyl 4-hydroxy-2-oxo-1-(pyridin-3-ylmethyl)-1,8-naphthyridine-3-carboxylate
CID 168151033
Methyl 2-[1-(cyanomethyl)-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 51108597
CID 131841902
CID 131841902
Ethyl 6-[benzyl(methyl)carbamoyl]-1,4-dihydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
CID 54735048
Ethyl 1,4-dihydroxy-6-[methyl(phenethyl)carbamoyl]-2-oxo-1,8-naphthyridine-3-carboxylate
CID 54735049
Ethyl 1,4-dihydroxy-2-oxo-6-(2-phenethylpiperidine-1-carbonyl)-1,8-naphthyridine-3-carboxylate
CID 54735050
Ethyl 1,4-dihydroxy-2-oxo-6-[4-(3-phenylpropyl)piperidine-1-carbonyl]-1,8-naphthyridine-3-carboxylate
CID 54735051

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of 1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate (CID 159005838) is 1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for 1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for 1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)CC(=O)OCC.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O.O=c1oc(=O)n(Cc2ccccc2)c2ncccc12.
What is the InChIKey of 1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is JRXGQLSRHCGBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4.C14H10N2O3.C7H12O4/c1-2-24-18(23)14-15(21)13-9-6-10-19-16(13)20(17(14)22)11-12-7-4-3-5-8-12;17-13-11-7-4-8-15-12(11)16(14(18)19-13)9-10-5-2-1-3-6-10;1-3-10-6(8)5-7(9)11-4-2/h3-10,21H,2,11H2,1H3;1-8H,9H2;3-5H2,1-2H3.
What are the key properties of 1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate?
1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 738.75 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 159005838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).