5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid

C22H28N2O5 — CID 71281947

IUPAC5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N(C)CCOC2CCCCO2)cc1
InChIInChI=1S/C22H28N2O5/c1-3-15-14-18(22(26)27)21(25)23-20(15)16-7-9-17(10-8-16)24(2)11-13-29-19-6-4-5-12-28-19/h7-10,14,19H,3-6,11-13H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyPCDOVKXBJPWTBA-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.28
Rot. Bonds8

About 5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid

5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71281947) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71281947
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N(C)CCOC2CCCCO2)cc1
InChIInChI=1S/C22H28N2O5/c1-3-15-14-18(22(26)27)21(25)23-20(15)16-7-9-17(10-8-16)24(2)11-13-29-19-6-4-5-12-28-19/h7-10,14,19H,3-6,11-13H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyPCDOVKXBJPWTBA-UHFFFAOYSA-N
XLogP3.28
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid (CID 71281947) is 5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc(N(C)CCOC2CCCCO2)cc1.
What is the InChIKey of 5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is PCDOVKXBJPWTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-3-15-14-18(22(26)27)21(25)23-20(15)16-7-9-17(10-8-16)24(2)11-13-29-19-6-4-5-12-28-19/h7-10,14,19H,3-6,11-13H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid?
5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-[4-[methyl-[2-(oxan-2-yloxy)ethyl]amino]phenyl]-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71281947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).