N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate

C51H46Cl4N12O9 — CID 172937605

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)C(=O)Cl.CCOC(=O)c1nc(Cc2ccc3ncc(Cl)cc3c2)no1.Cc1cc(N)nc(C)c1CNC(=O)c1nc(Cc2ccc3ncc(Cl)cc3c2)no1.N/C(Cc1ccc2ncc(Cl)cc2c1)=N\O
InChIInChI=1S/C21H19ClN6O2.C15H12ClN3O3.C11H10ClN3O.C4H5ClO3/c1-11-5-18(23)26-12(2)16(11)10-25-20(29)21-27-19(28-30-21)7-13-3-4-17-14(6-13)8-15(22)9-24-17;1-2-21-15(20)14-18-13(19-22-14)6-9-3-4-12-10(5-9)7-11(16)8-17-12;12-9-5-8-3-7(4-11(13)15-16)1-2-10(8)14-6-9;1-2-8-4(7)3(5)6/h3-6,8-9H,7,10H2,1-2H3,(H2,23,26)(H,25,29);3-5,7-8H,2,6H2,1H3;1-3,5-6,16H,4H2,(H2,13,15);2H2,1H3
InChIKeyNVTPJQLTVJZCNN-UHFFFAOYSA-N
MW1112.82 g/mol
LogP8.92
Rot. Bonds13

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate (PubChem CID 172937605) has the molecular formula C51H46Cl4N12O9 and a molecular weight of 1112.82 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate
PubChem CID172937605
Molecular FormulaC51H46Cl4N12O9
Molecular Weight1112.82 g/mol
Exact Mass1110.23
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate
SMILESCCOC(=O)C(=O)Cl.CCOC(=O)c1nc(Cc2ccc3ncc(Cl)cc3c2)no1.Cc1cc(N)nc(C)c1CNC(=O)c1nc(Cc2ccc3ncc(Cl)cc3c2)no1.N/C(Cc1ccc2ncc(Cl)cc2c1)=N\O
InChIInChI=1S/C21H19ClN6O2.C15H12ClN3O3.C11H10ClN3O.C4H5ClO3/c1-11-5-18(23)26-12(2)16(11)10-25-20(29)21-27-19(28-30-21)7-13-3-4-17-14(6-13)8-15(22)9-24-17;1-2-21-15(20)14-18-13(19-22-14)6-9-3-4-12-10(5-9)7-11(16)8-17-12;12-9-5-8-3-7(4-11(13)15-16)1-2-10(8)14-6-9;1-2-8-4(7)3(5)6/h3-6,8-9H,7,10H2,1-2H3,(H2,23,26)(H,25,29);3-5,7-8H,2,6H2,1H3;1-3,5-6,16H,4H2,(H2,13,15);2H2,1H3
InChIKeyNVTPJQLTVJZCNN-UHFFFAOYSA-N
XLogP8.92
TPSA312.80 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.82
LogP ≤ 58.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Analyze N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate with MolForge

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Related Compounds

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;methane
CID 172939697
sodium;3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylic acid;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate;hydroxide
CID 157136664
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxamide;5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-3-carboxylic acid;deuterio(fluoro)methane
CID 157189587
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-3-methylpyrazole-4-carboxamide
CID 134178248
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-6-[(3-chloroquinolin-6-yl)methyl]pyrazine-2-carboxamide;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyrimidine-4-carboxamide
CID 158074461
4-amino-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide
CID 138658473
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]-6-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)pyridine-4-carboxamide
CID 137052825
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-bromo-1-[(3-chloroquinolin-6-yl)methyl]-1,2,4-triazole-3-carboxamide
CID 134178441
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-2-(hydroxymethyl)imidazole-4-carboxamide
CID 134178435
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-2-(aminomethyl)-1-[(3-chloroquinolin-6-yl)methyl]imidazole-4-carboxamide
CID 134178616
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-methoxypyrrolo[3,2-b]pyridine-3-carboxamide;ethane
CID 145441055
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-5-isocyano-1,2,4-triazole-3-carboxamide
CID 140929552

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate (CID 172937605) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate is CCOC(=O)C(=O)Cl.CCOC(=O)c1nc(Cc2ccc3ncc(Cl)cc3c2)no1.Cc1cc(N)nc(C)c1CNC(=O)c1nc(Cc2ccc3ncc(Cl)cc3c2)no1.N/C(Cc1ccc2ncc(Cl)cc2c1)=N\O.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is NVTPJQLTVJZCNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2.C15H12ClN3O3.C11H10ClN3O.C4H5ClO3/c1-11-5-18(23)26-12(2)16(11)10-25-20(29)21-27-19(28-30-21)7-13-3-4-17-14(6-13)8-15(22)9-24-17;1-2-21-15(20)14-18-13(19-22-14)6-9-3-4-12-10(5-9)7-11(16)8-17-12;12-9-5-8-3-7(4-11(13)15-16)1-2-10(8)14-6-9;1-2-8-4(7)3(5)6/h3-6,8-9H,7,10H2,1-2H3,(H2,23,26)(H,25,29);3-5,7-8H,2,6H2,1H3;1-3,5-6,16H,4H2,(H2,13,15);2H2,1H3.
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 1112.82 g/mol, XLogP of 8.92, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxamide;2-(3-chloroquinolin-6-yl)-N'-hydroxyethanimidamide;ethyl 2-chloro-2-oxoacetate;ethyl 3-[(3-chloroquinolin-6-yl)methyl]-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 172937605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).