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

C57H53ClN6O14 — CID 158303953

IUPAC1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)c1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O.O=c1oc(=O)n(Cc2ccccc2)c2ncccc12
InChIInChI=1S/C18H15ClN2O3.C18H16N2O4.C14H10N2O3.C7H12O4/c1-2-24-18(23)14-15(19)13-9-6-10-20-16(13)21(17(14)22)11-12-7-4-3-5-8-12;1-2-24-18(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/h3-10H,2,11H2,1H3;3-10,21H,2,11H2,1H3;1-8H,9H2;3-5H2,1-2H3
InChIKeyGMVPKROLPKBWGA-UHFFFAOYSA-N
MW1081.53 g/mol
LogP7.50
Rot. Bonds14

About 1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;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-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 158303953) has the molecular formula C57H53ClN6O14 and a molecular weight of 1081.53 g/mol. Its IUPAC name is 1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;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-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID158303953
Molecular FormulaC57H53ClN6O14
Molecular Weight1081.53 g/mol
Exact Mass1080.33
IUPAC Name1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
SMILESCCOC(=O)CC(=O)OCC.CCOC(=O)c1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(O)c2cccnc2n(Cc2ccccc2)c1=O.O=c1oc(=O)n(Cc2ccccc2)c2ncccc12
InChIInChI=1S/C18H15ClN2O3.C18H16N2O4.C14H10N2O3.C7H12O4/c1-2-24-18(23)14-15(19)13-9-6-10-20-16(13)21(17(14)22)11-12-7-4-3-5-8-12;1-2-24-18(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/h3-10H,2,11H2,1H3;3-10,21H,2,11H2,1H3;1-8H,9H2;3-5H2,1-2H3
InChIKeyGMVPKROLPKBWGA-UHFFFAOYSA-N
XLogP7.50
TPSA260.31 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.53
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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

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Related Compounds

Methyl 2-[1-[(4-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 3238339
Methyl 2-[1-[(2-chlorophenyl)methyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 126457134
Propan-2-yl 2-[4-[[4-[[ethyl-[[4-[[4-(3-propan-2-yloxycarbonyl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methyl]amino]methyl]phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylate
CID 67322677
1,4-dihydroxy-6-methyl-3-phenyl-1,8-naphthyridin-2-one;ethyl 2-chloro-5-methylpyridine-3-carboxylate;ethyl 5-methyl-2-[(2-phenylacetyl)-phenylmethoxyamino]pyridine-3-carboxylate;ethyl 2-oxo-5-(trioxidanylsulfanyl)-1H-pyridine-3-carboxylate
CID 157287192
1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carbonitrile;1-benzyl-N-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide;cyclohexanamine;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
CID 157650403
Bis(ethyl 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carboxylate);ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-2-oxo-4-piperazin-1-yl-1,8-naphthyridine-3-carboxylate;piperazine
CID 157816954
6-Benzamidopyridine-3-carboxylic acid;benzoic acid;benzoyl chloride;ethane;methyl 6-aminopyridine-3-carboxylate;methyl 6-benzamidopyridine-3-carboxylate
CID 158069483
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
1-Benzyl-4-chloro-3-nitro-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-nitro-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-nitroacetate
CID 159471809
2-(Benzylamino)pyridine-3-carboxylic acid;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;2-chloropyridine-3-carboxylic acid;phenylmethanamine;trichloromethyl carbonochloridate
CID 159711566
sodium;ethanolate;ethyl 2-pyridin-3-ylacetate;4-hydroxy-3-pyridin-3-yl-1H-1,8-naphthyridin-2-one;methyl 2-aminopyridine-3-carboxylate
CID 160368936
1-Benzyl-4-chloro-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzyl-4-hydroxy-3-methylsulfonyl-1,8-naphthyridin-2-one;1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;ethyl 2-methylsulfonylacetate
CID 160507763

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-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;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-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate (CID 158303953) is 1-benzylpyrido[2,3-d][1,3]oxazine-2,4-dione;diethyl propanedioate;ethyl 1-benzyl-4-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;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-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;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-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)CC(=O)OCC.CCOC(=O)c1c(Cl)c2cccnc2n(Cc2ccccc2)c1=O.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-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is GMVPKROLPKBWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3.C18H16N2O4.C14H10N2O3.C7H12O4/c1-2-24-18(23)14-15(19)13-9-6-10-20-16(13)21(17(14)22)11-12-7-4-3-5-8-12;1-2-24-18(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/h3-10H,2,11H2,1H3;3-10,21H,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-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;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-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 1081.53 g/mol, XLogP of 7.50, 14 rotatable bonds, 1 hydrogen bond donors, and 20 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-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 158303953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).