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

C23H36N2O4 — CID 71248294

IUPAC1-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)NC2(C(=O)O)CCCCCC2)c1=O
InChIInChI=1S/C23H36N2O4/c1-4-7-15-25-19(12-5-2)17(6-3)16-18(21(25)27)20(26)24-23(22(28)29)13-10-8-9-11-14-23/h16H,4-15H2,1-3H3,(H,24,26)(H,28,29)
InChIKeyPGVOZYYPNYTWQB-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.07
Rot. Bonds9

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

1-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid (PubChem CID 71248294) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is 1-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid
PubChem CID71248294
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Name1-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid
SMILESCCCCn1c(CCC)c(CC)cc(C(=O)NC2(C(=O)O)CCCCCC2)c1=O
InChIInChI=1S/C23H36N2O4/c1-4-7-15-25-19(12-5-2)17(6-3)16-18(21(25)27)20(26)24-23(22(28)29)13-10-8-9-11-14-23/h16H,4-15H2,1-3H3,(H,24,26)(H,28,29)
InChIKeyPGVOZYYPNYTWQB-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid (CID 71248294) is 1-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid is CCCCn1c(CCC)c(CC)cc(C(=O)NC2(C(=O)O)CCCCCC2)c1=O.
What is the InChIKey of 1-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
The InChIKey is PGVOZYYPNYTWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O4/c1-4-7-15-25-19(12-5-2)17(6-3)16-18(21(25)27)20(26)24-23(22(28)29)13-10-8-9-11-14-23/h16H,4-15H2,1-3H3,(H,24,26)(H,28,29).
What are the key properties of 1-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid?
1-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid has a molecular weight of 404.55 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyl-5-ethyl-2-oxo-6-propylpyridine-3-carbonyl)amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 71248294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).