4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid

C11H15N3O2 — CID 61402818

IUPAC4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(N2CCCNCC2)ccn1
InChIInChI=1S/C11H15N3O2/c15-11(16)10-8-9(2-4-13-10)14-6-1-3-12-5-7-14/h2,4,8,12H,1,3,5-7H2,(H,15,16)
InChIKeyHYGYADWOIGMYNY-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.58
Rot. Bonds2

About 4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid

4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid (PubChem CID 61402818) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid
PubChem CID61402818
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(N2CCCNCC2)ccn1
InChIInChI=1S/C11H15N3O2/c15-11(16)10-8-9(2-4-13-10)14-6-1-3-12-5-7-14/h2,4,8,12H,1,3,5-7H2,(H,15,16)
InChIKeyHYGYADWOIGMYNY-UHFFFAOYSA-N
XLogP0.58
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(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

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
The IUPAC name of 4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid (CID 61402818) is 4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid is O=C(O)c1cc(N2CCCNCC2)ccn1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
The InChIKey is HYGYADWOIGMYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c15-11(16)10-8-9(2-4-13-10)14-6-1-3-12-5-7-14/h2,4,8,12H,1,3,5-7H2,(H,15,16).
What are the key properties of 4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid?
4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 61402818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).