1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

C23H36N2O4 — CID 69472754

IUPAC1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCc1c(CC)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1CCC(C)C
InChIInChI=1S/C23H36N2O4/c1-5-10-19-17(6-2)15-18(21(27)25(19)14-11-16(3)4)20(26)24-23(22(28)29)12-8-7-9-13-23/h15-16H,5-14H2,1-4H3,(H,24,26)(H,28,29)
InChIKeyGXTWYEXPEUKRMD-UHFFFAOYSA-N
MW404.55 g/mol
LogP3.93
Rot. Bonds9

About 1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid

1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 69472754) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID69472754
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCCCc1c(CC)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1CCC(C)C
InChIInChI=1S/C23H36N2O4/c1-5-10-19-17(6-2)15-18(21(27)25(19)14-11-16(3)4)20(26)24-23(22(28)29)12-8-7-9-13-23/h15-16H,5-14H2,1-4H3,(H,24,26)(H,28,29)
InChIKeyGXTWYEXPEUKRMD-UHFFFAOYSA-N
XLogP3.93
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid (CID 69472754) is 1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is CCCc1c(CC)cc(C(=O)NC2(C(=O)O)CCCCC2)c(=O)n1CCC(C)C.
What is the InChIKey of 1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is GXTWYEXPEUKRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-5-10-19-17(6-2)15-18(21(27)25(19)14-11-16(3)4)20(26)24-23(22(28)29)12-8-7-9-13-23/h15-16H,5-14H2,1-4H3,(H,24,26)(H,28,29).
What are the key properties of 1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid?
1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 404.55 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-ethyl-1-(3-methylbutyl)-2-oxo-6-propylpyridine-3-carbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 69472754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).