6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid

C13H17N3O3 — CID 122056083

IUPAC6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
SMILESCCN1CCCN(c2cccc(C(=O)O)n2)CC1=O
InChIInChI=1S/C13H17N3O3/c1-2-15-7-4-8-16(9-12(15)17)11-6-3-5-10(14-11)13(18)19/h3,5-6H,2,4,7-9H2,1H3,(H,18,19)
InChIKeyMMXPWDLSFYIMGS-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.84
Rot. Bonds3

About 6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid

6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid (PubChem CID 122056083) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
PubChem CID122056083
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid
SMILESCCN1CCCN(c2cccc(C(=O)O)n2)CC1=O
InChIInChI=1S/C13H17N3O3/c1-2-15-7-4-8-16(9-12(15)17)11-6-3-5-10(14-11)13(18)19/h3,5-6H,2,4,7-9H2,1H3,(H,18,19)
InChIKeyMMXPWDLSFYIMGS-UHFFFAOYSA-N
XLogP0.84
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(3-oxo-4-propan-2-ylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 122057509
6-(4,4-dimethylazepan-1-yl)pyridine-2-carboxylic acid
CID 65283066
6-(4-propan-2-ylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 103496539
6-(3-propoxypiperidin-1-yl)pyridine-2-carboxylic acid
CID 62239893
6-(3-hydroxyazetidin-1-yl)pyridine-2-carboxylic acid
CID 83830615
6-(3,5-dimethylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 62254825
N-ethyl-6-piperidin-1-ylpyridine-2-carboxamide
CID 84575172
6-(3-cyclopropylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 122057511
ethyl 6-piperidin-1-ylpyridine-2-carboxylate
CID 146501154
6-[4-(2-cyclopentylacetyl)-1,4-diazepan-1-yl]pyridine-2-carboxylic acid
CID 122053696
6-[3-(hydroxymethyl)-3-propan-2-ylpiperidin-1-yl]pyridine-2-carboxylic acid
CID 122057759
6-[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 86282981

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid (CID 122056083) is 6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid is CCN1CCCN(c2cccc(C(=O)O)n2)CC1=O.
What is the InChIKey of 6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
The InChIKey is MMXPWDLSFYIMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-15-7-4-8-16(9-12(15)17)11-6-3-5-10(14-11)13(18)19/h3,5-6H,2,4,7-9H2,1H3,(H,18,19).
What are the key properties of 6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethyl-3-oxo-1,4-diazepan-1-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 122056083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).