2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate

C24H24N4O6 — CID 163381594

IUPAC2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate
SMILESCOCCOC(=O)c1c(C)nc(C)c(C(=O)NCc2ccncc2)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N4O6/c1-15-20(23(29)26-14-17-8-10-25-11-9-17)22(18-6-4-5-7-19(18)28(31)32)21(16(2)27-15)24(30)34-13-12-33-3/h4-11H,12-14H2,1-3H3,(H,26,29)
InChIKeyOIRKADHBKNQEJY-UHFFFAOYSA-N
MW464.48 g/mol
LogP3.40
Rot. Bonds9

About 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate

2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate (PubChem CID 163381594) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate
PubChem CID163381594
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Name2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate
SMILESCOCCOC(=O)c1c(C)nc(C)c(C(=O)NCc2ccncc2)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H24N4O6/c1-15-20(23(29)26-14-17-8-10-25-11-9-17)22(18-6-4-5-7-19(18)28(31)32)21(16(2)27-15)24(30)34-13-12-33-3/h4-11H,12-14H2,1-3H3,(H,26,29)
InChIKeyOIRKADHBKNQEJY-UHFFFAOYSA-N
XLogP3.40
TPSA133.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(2-methoxyethyl)-5-(2-nitrophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 91634504
3-O-(2-methoxyethyl) 5-O-(3-phenylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 139592469
N-benzyl-2-methyl-3-nitrobenzamide
CID 710984
ethyl 4-methyl-6-(2-nitrophenyl)-2-phenylpyrimidine-5-carboxylate
CID 15147510
1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate
CID 15680744
methyl 5-(2-hydroxy-5-phenyl-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
CID 57015536
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
2,6-dihydroxy-N-(pyridin-4-ylmethyl)benzamide
CID 113254463
methyl 5-(5,5-diethyl-2-hydroxy-1,3,2-dioxaphosphinan-2-ium-2-yl)-2,6-dimethyl-4-(2-nitrophenyl)pyridine-3-carboxylate
CID 56617235
2-methyl-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 691924
4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide
CID 175986787
2-amino-N,4-dimethyl-6-(2-nitrophenyl)pyrimidine-5-carboxamide
CID 54853757

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate (CID 163381594) is 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate is COCCOC(=O)c1c(C)nc(C)c(C(=O)NCc2ccncc2)c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate?
The InChIKey is OIRKADHBKNQEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-15-20(23(29)26-14-17-8-10-25-11-9-17)22(18-6-4-5-7-19(18)28(31)32)21(16(2)27-15)24(30)34-13-12-33-3/h4-11H,12-14H2,1-3H3,(H,26,29).
What are the key properties of 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate?
2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate has a molecular weight of 464.48 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate is sourced from PubChem (CID 163381594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).