1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid

C17H24N4O4 — CID 86284034

IUPAC1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
SMILESNc1ccc(C(=O)N2CCN(C3CCOCC3)CC(C(=O)O)C2)cn1
InChIInChI=1S/C17H24N4O4/c18-15-2-1-12(9-19-15)16(22)21-6-5-20(10-13(11-21)17(23)24)14-3-7-25-8-4-14/h1-2,9,13-14H,3-8,10-11H2,(H2,18,19)(H,23,24)
InChIKeyAQLSEHWCWGWJEW-UHFFFAOYSA-N
MW348.40 g/mol
LogP0.30
Rot. Bonds3

About 1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid

1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid (PubChem CID 86284034) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
PubChem CID86284034
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid
SMILESNc1ccc(C(=O)N2CCN(C3CCOCC3)CC(C(=O)O)C2)cn1
InChIInChI=1S/C17H24N4O4/c18-15-2-1-12(9-19-15)16(22)21-6-5-20(10-13(11-21)17(23)24)14-3-7-25-8-4-14/h1-2,9,13-14H,3-8,10-11H2,(H2,18,19)(H,23,24)
InChIKeyAQLSEHWCWGWJEW-UHFFFAOYSA-N
XLogP0.30
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-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 1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid (CID 86284034) is 1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid is Nc1ccc(C(=O)N2CCN(C3CCOCC3)CC(C(=O)O)C2)cn1.
What is the InChIKey of 1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
The InChIKey is AQLSEHWCWGWJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4/c18-15-2-1-12(9-19-15)16(22)21-6-5-20(10-13(11-21)17(23)24)14-3-7-25-8-4-14/h1-2,9,13-14H,3-8,10-11H2,(H2,18,19)(H,23,24).
What are the key properties of 1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid?
1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-aminopyridine-3-carbonyl)-4-(oxan-4-yl)-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 86284034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).