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

C56H55ClN6O15S — CID 157287192

IUPAC1,4-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
SMILESCCOC(=O)c1cc(C)cnc1Cl.CCOC(=O)c1cc(C)cnc1N(OCc1ccccc1)C(=O)Cc1ccccc1.CCOC(=O)c1cc(SOOO)c[nH]c1=O.Cc1cnc2c(c1)c(O)c(-c1ccccc1)c(=O)n2O
InChIInChI=1S/C24H24N2O4.C15H12N2O3.C9H10ClNO2.C8H9NO6S/c1-3-29-24(28)21-14-18(2)16-25-23(21)26(30-17-20-12-8-5-9-13-20)22(27)15-19-10-6-4-7-11-19;1-9-7-11-13(18)12(10-5-3-2-4-6-10)15(19)17(20)14(11)16-8-9;1-3-13-9(12)7-4-6(2)5-11-8(7)10;1-2-13-8(11)6-3-5(16-15-14-12)4-9-7(6)10/h4-14,16H,3,15,17H2,1-2H3;2-8,18,20H,1H3;4-5H,3H2,1-2H3;3-4,12H,2H2,1H3,(H,9,10)
InChIKeyBAJIJUJHDIJILL-UHFFFAOYSA-N
MW1119.60 g/mol
LogP9.79
Rot. Bonds16

About 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

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 (PubChem CID 157287192) has the molecular formula C56H55ClN6O15S and a molecular weight of 1119.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4-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
PubChem CID157287192
Molecular FormulaC56H55ClN6O15S
Molecular Weight1119.60 g/mol
Exact Mass1118.31
IUPAC Name1,4-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
SMILESCCOC(=O)c1cc(C)cnc1Cl.CCOC(=O)c1cc(C)cnc1N(OCc1ccccc1)C(=O)Cc1ccccc1.CCOC(=O)c1cc(SOOO)c[nH]c1=O.Cc1cnc2c(c1)c(O)c(-c1ccccc1)c(=O)n2O
InChIInChI=1S/C24H24N2O4.C15H12N2O3.C9H10ClNO2.C8H9NO6S/c1-3-29-24(28)21-14-18(2)16-25-23(21)26(30-17-20-12-8-5-9-13-20)22(27)15-19-10-6-4-7-11-19;1-9-7-11-13(18)12(10-5-3-2-4-6-10)15(19)17(20)14(11)16-8-9;1-3-13-9(12)7-4-6(2)5-11-8(7)10;1-2-13-8(11)6-3-5(16-15-14-12)4-9-7(6)10/h4-14,16H,3,15,17H2,1-2H3;2-8,18,20H,1H3;4-5H,3H2,1-2H3;3-4,12H,2H2,1H3,(H,9,10)
InChIKeyBAJIJUJHDIJILL-UHFFFAOYSA-N
XLogP9.79
TPSA281.12 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.60
LogP ≤ 59.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 6-[(benzylamino)carbonyl]-1-(benzyloxy)-4-hydroxy-2-oxo-1,2-dihydro-1,8-naphthyridine-3-carboxylate
CID 68673073
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-chloro-2-oxo-1,8-naphthyridine-3-carboxylate;ethyl 1-benzyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxylate
CID 158303953
ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-4,6-diphenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
CID 160096498
ethyl 4-chloro-6-phenylpyrimidine-5-carboxylate;ethyl 6-oxo-4-phenyl-1H-pyrimidine-5-carboxylate;5-hydroxy-6-methyl-4-phenyl-8-phenylmethoxypyrido[2,3-d]pyrimidin-7-one
CID 161461980

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)c1cc(C)cnc1Cl.CCOC(=O)c1cc(C)cnc1N(OCc1ccccc1)C(=O)Cc1ccccc1.CCOC(=O)c1cc(SOOO)c[nH]c1=O.Cc1cnc2c(c1)c(O)c(-c1ccccc1)c(=O)n2O.
What is the InChIKey of 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?
The InChIKey is BAJIJUJHDIJILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4.C15H12N2O3.C9H10ClNO2.C8H9NO6S/c1-3-29-24(28)21-14-18(2)16-25-23(21)26(30-17-20-12-8-5-9-13-20)22(27)15-19-10-6-4-7-11-19;1-9-7-11-13(18)12(10-5-3-2-4-6-10)15(19)17(20)14(11)16-8-9;1-3-13-9(12)7-4-6(2)5-11-8(7)10;1-2-13-8(11)6-3-5(16-15-14-12)4-9-7(6)10/h4-14,16H,3,15,17H2,1-2H3;2-8,18,20H,1H3;4-5H,3H2,1-2H3;3-4,12H,2H2,1H3,(H,9,10).
What are the key properties of 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?
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 has a molecular weight of 1119.60 g/mol, XLogP of 9.79, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157287192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).