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

C20H29BrN2O4 — CID 70683383

IUPAC1-[(5-bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCn1c(CCC)c(Br)cc(C(=O)NC2(C(=O)O)CCCCC2)c1=O
InChIInChI=1S/C20H29BrN2O4/c1-3-5-12-23-16(9-4-2)15(21)13-14(18(23)25)17(24)22-20(19(26)27)10-7-6-8-11-20/h13H,3-12H2,1-2H3,(H,22,24)(H,26,27)
InChIKeyVWCYVYNQGITEGA-UHFFFAOYSA-N
MW441.37 g/mol
LogP3.88
Rot. Bonds8

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

1-[(5-bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 70683383) has the molecular formula C20H29BrN2O4 and a molecular weight of 441.37 g/mol. Its IUPAC name is 1-[(5-bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID70683383
Molecular FormulaC20H29BrN2O4
Molecular Weight441.37 g/mol
Exact Mass440.13
IUPAC Name1-[(5-bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCCn1c(CCC)c(Br)cc(C(=O)NC2(C(=O)O)CCCCC2)c1=O
InChIInChI=1S/C20H29BrN2O4/c1-3-5-12-23-16(9-4-2)15(21)13-14(18(23)25)17(24)22-20(19(26)27)10-7-6-8-11-20/h13H,3-12H2,1-2H3,(H,22,24)(H,26,27)
InChIKeyVWCYVYNQGITEGA-UHFFFAOYSA-N
XLogP3.88
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(5-bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 70683383) is 1-[(5-bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid is CCCCn1c(CCC)c(Br)cc(C(=O)NC2(C(=O)O)CCCCC2)c1=O.
What is the InChIKey of 1-[(5-bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is VWCYVYNQGITEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O4/c1-3-5-12-23-16(9-4-2)15(21)13-14(18(23)25)17(24)22-20(19(26)27)10-7-6-8-11-20/h13H,3-12H2,1-2H3,(H,22,24)(H,26,27).
What are the key properties of 1-[(5-bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid?
1-[(5-bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 441.37 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-1-butyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70683383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).