4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid

C13H17N3O3 — CID 60706448

IUPAC4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(N2CCNC(=O)CC2)n1
InChIInChI=1S/C13H17N3O3/c1-8-7-9(2)15-12(11(8)13(18)19)16-5-3-10(17)14-4-6-16/h7H,3-6H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyQMDGDLXWLQZHCX-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.72
Rot. Bonds2

About 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid

4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid (PubChem CID 60706448) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid
PubChem CID60706448
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid
SMILESCc1cc(C)c(C(=O)O)c(N2CCNC(=O)CC2)n1
InChIInChI=1S/C13H17N3O3/c1-8-7-9(2)15-12(11(8)13(18)19)16-5-3-10(17)14-4-6-16/h7H,3-6H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyQMDGDLXWLQZHCX-UHFFFAOYSA-N
XLogP0.72
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-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

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid (CID 60706448) is 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid is Cc1cc(C)c(C(=O)O)c(N2CCNC(=O)CC2)n1.
What is the InChIKey of 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid?
The InChIKey is QMDGDLXWLQZHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-8-7-9(2)15-12(11(8)13(18)19)16-5-3-10(17)14-4-6-16/h7H,3-6H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid?
4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-2-(5-oxo-1,4-diazepan-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 60706448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).