6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid

C12H15N3O3 — CID 61402777

IUPAC6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N2CCCNCC2)n1
InChIInChI=1S/C12H15N3O3/c16-11(15-7-2-5-13-6-8-15)9-3-1-4-10(14-9)12(17)18/h1,3-4,13H,2,5-8H2,(H,17,18)
InChIKeyUVEJDNMSGKLYEZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.22
Rot. Bonds2

About 6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid

6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid (PubChem CID 61402777) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
PubChem CID61402777
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N2CCCNCC2)n1
InChIInChI=1S/C12H15N3O3/c16-11(15-7-2-5-13-6-8-15)9-3-1-4-10(14-9)12(17)18/h1,3-4,13H,2,5-8H2,(H,17,18)
InChIKeyUVEJDNMSGKLYEZ-UHFFFAOYSA-N
XLogP0.22
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(1,4-diazepane-1-carbonyl)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-(piperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43558285
(6-amino-2-pyridinyl)-piperazin-1-ylmethanone
CID 82507133
6-(piperidine-1-carbonyl)pyridine-2-carboxamide
CID 134117115
1,4-diazepan-1-yl-(2-phenyltriazol-4-yl)methanone
CID 28774472
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
CID 119417664
1,4-diazepan-1-yl(naphthalen-1-yl)methanone
CID 18933042
1,4-diazepan-1-yl-(6-fluoroquinolin-2-yl)methanone
CID 110464458
ethane;6-propan-2-ylpyridine-2-carboxylic acid;(6-propan-2-yl-2-pyridinyl)-pyrrolidin-1-ylmethanone
CID 178152440
6-[4-(2-cyclopentylacetyl)-1,4-diazepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119184625
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
1,4-diazepan-1-yl(thiadiazol-4-yl)methanone
CID 65214276
[2-(3-aminophenyl)-1,3-oxazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 3857561

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid (CID 61402777) is 6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid is O=C(O)c1cccc(C(=O)N2CCCNCC2)n1.
What is the InChIKey of 6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid?
The InChIKey is UVEJDNMSGKLYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c16-11(15-7-2-5-13-6-8-15)9-3-1-4-10(14-9)12(17)18/h1,3-4,13H,2,5-8H2,(H,17,18).
What are the key properties of 6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid?
6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 61402777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).