5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid

C46H44N8O11 — CID 89422995

IUPAC5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(-c2nn[nH]n2)cc1.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(OC)cc1.O=C(O)c1c(O)cc(-c2ccc(N3CCCC3)cc2)[nH]c1=O
InChIInChI=1S/C16H16N2O4.C15H13N5O3.C15H15NO4/c19-13-9-12(17-15(20)14(13)16(21)22)10-3-5-11(6-4-10)18-7-1-2-8-18;1-2-8-7-11(15(22)23)14(21)16-12(8)9-3-5-10(6-4-9)13-17-19-20-18-13;1-3-9-8-12(15(18)19)14(17)16-13(9)10-4-6-11(20-2)7-5-10/h3-6,9H,1-2,7-8H2,(H,21,22)(H2,17,19,20);3-7H,2H2,1H3,(H,16,21)(H,22,23)(H,17,18,19,20);4-8H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHYAUSWBHVCDRLD-UHFFFAOYSA-N
MW884.90 g/mol
LogP5.84
Rot. Bonds11

About 5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid

5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid (PubChem CID 89422995) has the molecular formula C46H44N8O11 and a molecular weight of 884.90 g/mol. Its IUPAC name is 5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid
PubChem CID89422995
Molecular FormulaC46H44N8O11
Molecular Weight884.90 g/mol
Exact Mass884.31
IUPAC Name5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(-c2nn[nH]n2)cc1.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(OC)cc1.O=C(O)c1c(O)cc(-c2ccc(N3CCCC3)cc2)[nH]c1=O
InChIInChI=1S/C16H16N2O4.C15H13N5O3.C15H15NO4/c19-13-9-12(17-15(20)14(13)16(21)22)10-3-5-11(6-4-10)18-7-1-2-8-18;1-2-8-7-11(15(22)23)14(21)16-12(8)9-3-5-10(6-4-9)13-17-19-20-18-13;1-3-9-8-12(15(18)19)14(17)16-13(9)10-4-6-11(20-2)7-5-10/h3-6,9H,1-2,7-8H2,(H,21,22)(H2,17,19,20);3-7H,2H2,1H3,(H,16,21)(H,22,23)(H,17,18,19,20);4-8H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyHYAUSWBHVCDRLD-UHFFFAOYSA-N
XLogP5.84
TPSA297.64 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500884.90
LogP ≤ 55.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid (CID 89422995) is 5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(-c2nn[nH]n2)cc1.CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(OC)cc1.O=C(O)c1c(O)cc(-c2ccc(N3CCCC3)cc2)[nH]c1=O.
What is the InChIKey of 5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid?
The InChIKey is HYAUSWBHVCDRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4.C15H13N5O3.C15H15NO4/c19-13-9-12(17-15(20)14(13)16(21)22)10-3-5-11(6-4-10)18-7-1-2-8-18;1-2-8-7-11(15(22)23)14(21)16-12(8)9-3-5-10(6-4-9)13-17-19-20-18-13;1-3-9-8-12(15(18)19)14(17)16-13(9)10-4-6-11(20-2)7-5-10/h3-6,9H,1-2,7-8H2,(H,21,22)(H2,17,19,20);3-7H,2H2,1H3,(H,16,21)(H,22,23)(H,17,18,19,20);4-8H,3H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid?
5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid has a molecular weight of 884.90 g/mol, XLogP of 5.84, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-(4-methoxyphenyl)-2-oxo-1H-pyridine-3-carboxylic acid;5-ethyl-2-oxo-6-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyridine-3-carboxylic acid;4-hydroxy-2-oxo-6-(4-pyrrolidin-1-ylphenyl)-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 89422995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).