N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide

C18H11Cl2N3O4 — CID 142490036

IUPACN-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide
SMILESCc1cc(-c2c(C(=O)Nc3cnc(Cl)c(Cl)c3)c3oc2c(O)c3O)ccn1
InChIInChI=1S/C18H11Cl2N3O4/c1-7-4-8(2-3-21-7)11-12(16-14(25)13(24)15(11)27-16)18(26)23-9-5-10(19)17(20)22-6-9/h2-6,24-25H,1H3,(H,23,26)
InChIKeyAERRVABVTUUWHB-UHFFFAOYSA-N
MW404.21 g/mol
LogP4.61
Rot. Bonds3

About N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide

N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide (PubChem CID 142490036) has the molecular formula C18H11Cl2N3O4 and a molecular weight of 404.21 g/mol. Its IUPAC name is N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide.

Molecular Properties

Compound NameN-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide
PubChem CID142490036
Molecular FormulaC18H11Cl2N3O4
Molecular Weight404.21 g/mol
Exact Mass403.01
IUPAC NameN-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide
SMILESCc1cc(-c2c(C(=O)Nc3cnc(Cl)c(Cl)c3)c3oc2c(O)c3O)ccn1
InChIInChI=1S/C18H11Cl2N3O4/c1-7-4-8(2-3-21-7)11-12(16-14(25)13(24)15(11)27-16)18(26)23-9-5-10(19)17(20)22-6-9/h2-6,24-25H,1H3,(H,23,26)
InChIKeyAERRVABVTUUWHB-UHFFFAOYSA-N
XLogP4.61
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide with MolForge

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Related Compounds

N-(5,6-dichloro-3-pyridinyl)-3-(2-fluoro-4-pyridinyl)-5-hydroxy-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
CID 142490004
(1R,2S,3S,4R,5S)-N-(5,6-dichloro-3-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,3R,4S,5R)-N-(5,6-dichloro-3-pyridinyl)-5-hydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 159292561
5-(4-chlorophenyl)-N-(2-methyl-4-pyridinyl)furan-2-carboxamide
CID 24776776
N-(3,4-dichlorophenyl)-5-hydroxy-3-(2-methylpyrimidin-4-yl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxamide
CID 142490089
N-(3,4-dichlorophenyl)-5,6-dihydroxy-3-(4-methyl-3H-pyridin-4-yl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide
CID 166863605
2-methyl-N-(2-methyl-4-pyridinyl)-1,3-thiazole-4-carboxamide
CID 110465342
5-chloro-N-(6-chloro-5-methyl-3-pyridinyl)-2-methylbenzamide
CID 103842318
N-(6-chloro-5-methyl-3-pyridinyl)-3-hydroxypyridine-2-carboxamide
CID 104954751
2-(2-chloro-5-fluorophenyl)-N-[4-(2-methyl-4-pyridinyl)phenyl]acetamide
CID 67308080
2-amino-N-(5,6-dichloro-3-pyridinyl)acetamide
CID 130609491
2-bromo-N-(6-chloro-5-methyl-3-pyridinyl)furan-3-carboxamide
CID 107091817
N-(6-chloro-5-methyl-3-pyridinyl)-3-fluoropyridine-4-carboxamide
CID 103745275

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide?
The IUPAC name of N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide (CID 142490036) is N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide.
What is the SMILES notation for N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide?
The canonical SMILES for N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide is Cc1cc(-c2c(C(=O)Nc3cnc(Cl)c(Cl)c3)c3oc2c(O)c3O)ccn1.
What is the InChIKey of N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide?
The InChIKey is AERRVABVTUUWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N3O4/c1-7-4-8(2-3-21-7)11-12(16-14(25)13(24)15(11)27-16)18(26)23-9-5-10(19)17(20)22-6-9/h2-6,24-25H,1H3,(H,23,26).
What are the key properties of N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide?
N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide has a molecular weight of 404.21 g/mol, XLogP of 4.61, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dichloro-3-pyridinyl)-5,6-dihydroxy-3-(2-methyl-4-pyridinyl)-7-oxabicyclo[2.2.1]hepta-1(6),2,4-triene-2-carboxamide is sourced from PubChem (CID 142490036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).