6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate

C66H56Cl11N9O20 — CID 158786941

IUPAC6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate
SMILESCOC(=O)c1cc(Cl)cnc1Cl.COC(=O)c1cc(Cl)cnc1Cl.COC(=O)c1cc(Cl)cnc1NCc1ccc(OC)cc1.COc1ccc(CN)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cc(Cl)cnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl.O=C(O)c1cc(Cl)c[nH]c1=O.O=C(O)c1ccc[nH]c1=O
InChIInChI=1S/C15H11ClN2O4.C15H15ClN2O3.C8H11NO.2C7H5Cl2NO2.C6H4ClNO3.C6H5NO3.C2Cl4O2/c1-21-11-4-2-9(3-5-11)8-18-13-12(6-10(16)7-17-13)14(19)22-15(18)20;1-20-12-5-3-10(4-6-12)8-17-14-13(15(19)21-2)7-11(16)9-18-14;1-10-8-4-2-7(6-9)3-5-8;2*1-12-7(11)5-2-4(8)3-10-6(5)9;7-3-1-4(6(10)11)5(9)8-2-3;8-5-4(6(9)10)2-1-3-7-5;3-1(7)8-2(4,5)6/h2-7H,8H2,1H3;3-7,9H,8H2,1-2H3,(H,17,18);2-5H,6,9H2,1H3;2*2-3H,1H3;1-2H,(H,8,9)(H,10,11);1-3H,(H,7,8)(H,9,10);
InChIKeyIRULKVUBDVNMID-UHFFFAOYSA-N
MW1685.20 g/mol
LogP14.20
Rot. Bonds14

About 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate

6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate (PubChem CID 158786941) has the molecular formula C66H56Cl11N9O20 and a molecular weight of 1685.20 g/mol. Its IUPAC name is 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate.

Molecular Properties

Compound Name6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate
PubChem CID158786941
Molecular FormulaC66H56Cl11N9O20
Molecular Weight1685.20 g/mol
Exact Mass1679.02
IUPAC Name6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate
SMILESCOC(=O)c1cc(Cl)cnc1Cl.COC(=O)c1cc(Cl)cnc1Cl.COC(=O)c1cc(Cl)cnc1NCc1ccc(OC)cc1.COc1ccc(CN)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cc(Cl)cnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl.O=C(O)c1cc(Cl)c[nH]c1=O.O=C(O)c1ccc[nH]c1=O
InChIInChI=1S/C15H11ClN2O4.C15H15ClN2O3.C8H11NO.2C7H5Cl2NO2.C6H4ClNO3.C6H5NO3.C2Cl4O2/c1-21-11-4-2-9(3-5-11)8-18-13-12(6-10(16)7-17-13)14(19)22-15(18)20;1-20-12-5-3-10(4-6-12)8-17-14-13(15(19)21-2)7-11(16)9-18-14;1-10-8-4-2-7(6-9)3-5-8;2*1-12-7(11)5-2-4(8)3-10-6(5)9;7-3-1-4(6(10)11)5(9)8-2-3;8-5-4(6(9)10)2-1-3-7-5;3-1(7)8-2(4,5)6/h2-7H,8H2,1H3;3-7,9H,8H2,1-2H3,(H,17,18);2-5H,6,9H2,1H3;2*2-3H,1H3;1-2H,(H,8,9)(H,10,11);1-3H,(H,7,8)(H,9,10);
InChIKeyIRULKVUBDVNMID-UHFFFAOYSA-N
XLogP14.20
TPSA415.03 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001685.20
LogP ≤ 514.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-bromo-5-methylpyridine-3-carboxylate;ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-chloro-5-methylpyridine-3-carboxylate;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate
CID 157290155
6-chloro-N-(3-methoxyphenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;3-methoxyaniline;N-(3-methoxyphenyl)-6-(3-methoxypropylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride
CID 158447983
4-chloropyridine;bis(4-chloropyridine-3-carboxylic acid);diethyl propanedioate;ethyl 4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,6-naphthyridine-3-carboxylate;ethyl 4-chloro-2-oxo-1H-1,6-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;4-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[4,3-d][1,3]oxazine-2,4-dione;pyridine-3-carboxylic acid;1H-pyrido[4,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate
CID 159094198
Azane;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-(phenoxycarbonylamino)pyridine-3-carboxylate;ethyl 6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylate;phenyl carbonochloridate;pyridin-4-ylmethanamine;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxamide;6-(pyridin-4-ylmethylcarbamoylamino)pyridine-3-carboxylic acid;hydrochloride
CID 159103862
6-Chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;methyl 2,5-dichloropyridine-3-carboxylate;trichloromethyl carbonochloridate
CID 159108148
bis(ethyl 2-bromo-5-methylpyridine-3-carboxylate);ethyl 2-cyanoacetate;ethyl (E)-2-cyanopent-2-enoate;(4-methoxyphenyl)methanamine;1-[(4-methoxyphenyl)methyl]-6-methylpyrido[2,3-d][1,3]oxazine-2,4-dione;methyl 2-[(4-methoxyphenyl)methylamino]-5-methylpyridine-3-carboxylate;propanal;trichloromethyl carbonochloridate
CID 159610706
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
6-chloro-N-(3-methoxyphenyl)pyridine-3-carboxamide;6-chloropyridine-3-carbonyl chloride;6-chloropyridine-3-carboxylic acid;3-methoxyaniline;N-(3-methoxyphenyl)-6-(pentylamino)pyridine-3-carboxamide;3-methoxypropan-1-amine;sulfane;thionyl dichloride
CID 160144023
1-benzyl-N-cyclohexyl-4-hydroxy-2-oxo-1,8-naphthyridine-3-carboxamide;bis(4-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carbonitrile);cyclohexanamine;N-cyclohexyl-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate
CID 160311943
Diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione
CID 161028471
2-Chloropyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid;1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;trichloromethyl carbonochloridate
CID 161052865
2-Chloropyridine-3-carboxylic acid;diethyl propanedioate;ethyl 4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxylate;(4-methoxyphenyl)methanamine;bis(2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylic acid);bis(1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione);trichloromethyl carbonochloridate
CID 161227447

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate?
The IUPAC name of 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate (CID 158786941) is 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate.
What is the SMILES notation for 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate?
The canonical SMILES for 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate is COC(=O)c1cc(Cl)cnc1Cl.COC(=O)c1cc(Cl)cnc1Cl.COC(=O)c1cc(Cl)cnc1NCc1ccc(OC)cc1.COc1ccc(CN)cc1.COc1ccc(Cn2c(=O)oc(=O)c3cc(Cl)cnc32)cc1.O=C(Cl)OC(Cl)(Cl)Cl.O=C(O)c1cc(Cl)c[nH]c1=O.O=C(O)c1ccc[nH]c1=O.
What is the InChIKey of 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate?
The InChIKey is IRULKVUBDVNMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O4.C15H15ClN2O3.C8H11NO.2C7H5Cl2NO2.C6H4ClNO3.C6H5NO3.C2Cl4O2/c1-21-11-4-2-9(3-5-11)8-18-13-12(6-10(16)7-17-13)14(19)22-15(18)20;1-20-12-5-3-10(4-6-12)8-17-14-13(15(19)21-2)7-11(16)9-18-14;1-10-8-4-2-7(6-9)3-5-8;2*1-12-7(11)5-2-4(8)3-10-6(5)9;7-3-1-4(6(10)11)5(9)8-2-3;8-5-4(6(9)10)2-1-3-7-5;3-1(7)8-2(4,5)6/h2-7H,8H2,1H3;3-7,9H,8H2,1-2H3,(H,17,18);2-5H,6,9H2,1H3;2*2-3H,1H3;1-2H,(H,8,9)(H,10,11);1-3H,(H,7,8)(H,9,10);.
What are the key properties of 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate?
6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate has a molecular weight of 1685.20 g/mol, XLogP of 14.20, 14 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[(4-methoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione;5-chloro-2-oxo-1H-pyridine-3-carboxylic acid;(4-methoxyphenyl)methanamine;methyl 5-chloro-2-[(4-methoxyphenyl)methylamino]pyridine-3-carboxylate;bis(methyl 2,5-dichloropyridine-3-carboxylate);2-oxo-1H-pyridine-3-carboxylic acid;trichloromethyl carbonochloridate is sourced from PubChem (CID 158786941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).