6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid

C26H31Cl3N4O4 — CID 163945286

IUPAC6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid
SMILESC1CC2(CCN1)CC2.O=C(O)c1ccc(Cl)nc1Cl.O=C(O)c1ccc(Cl)nc1N1CCC2(CC1)CC2
InChIInChI=1S/C13H15ClN2O2.C7H13N.C6H3Cl2NO2/c14-10-2-1-9(12(17)18)11(15-10)16-7-5-13(3-4-13)6-8-16;1-2-7(1)3-5-8-6-4-7;7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,3-8H2,(H,17,18);8H,1-6H2;1-2H,(H,10,11)
InChIKeyRUNYHUWUAGUUAT-UHFFFAOYSA-N
MW569.92 g/mol
LogP6.05
Rot. Bonds3

About 6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid

6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid (PubChem CID 163945286) has the molecular formula C26H31Cl3N4O4 and a molecular weight of 569.92 g/mol. Its IUPAC name is 6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid
PubChem CID163945286
Molecular FormulaC26H31Cl3N4O4
Molecular Weight569.92 g/mol
Exact Mass568.14
IUPAC Name6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid
SMILESC1CC2(CCN1)CC2.O=C(O)c1ccc(Cl)nc1Cl.O=C(O)c1ccc(Cl)nc1N1CCC2(CC1)CC2
InChIInChI=1S/C13H15ClN2O2.C7H13N.C6H3Cl2NO2/c14-10-2-1-9(12(17)18)11(15-10)16-7-5-13(3-4-13)6-8-16;1-2-7(1)3-5-8-6-4-7;7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,3-8H2,(H,17,18);8H,1-6H2;1-2H,(H,10,11)
InChIKeyRUNYHUWUAGUUAT-UHFFFAOYSA-N
XLogP6.05
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.92
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-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 6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid?
The IUPAC name of 6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid (CID 163945286) is 6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid.
What is the SMILES notation for 6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid?
The canonical SMILES for 6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid is C1CC2(CCN1)CC2.O=C(O)c1ccc(Cl)nc1Cl.O=C(O)c1ccc(Cl)nc1N1CCC2(CC1)CC2.
What is the InChIKey of 6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid?
The InChIKey is RUNYHUWUAGUUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2.C7H13N.C6H3Cl2NO2/c14-10-2-1-9(12(17)18)11(15-10)16-7-5-13(3-4-13)6-8-16;1-2-7(1)3-5-8-6-4-7;7-4-2-1-3(6(10)11)5(8)9-4/h1-2H,3-8H2,(H,17,18);8H,1-6H2;1-2H,(H,10,11).
What are the key properties of 6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid?
6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid has a molecular weight of 569.92 g/mol, XLogP of 6.05, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azaspiro[2.5]octane;2-(6-azaspiro[2.5]octan-6-yl)-6-chloropyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid is sourced from PubChem (CID 163945286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).