4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid

C16H18N4O3 — CID 122672322

IUPAC4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NC12CCC(C(=O)O)(CC1)CC2)c1cnc2cccnn12
InChIInChI=1S/C16H18N4O3/c21-13(11-10-17-12-2-1-9-18-20(11)12)19-16-6-3-15(4-7-16,5-8-16)14(22)23/h1-2,9-10H,3-8H2,(H,19,21)(H,22,23)
InChIKeyXSCZUXMMWGWNMX-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.64
Rot. Bonds3

About 4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid

4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 122672322) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID122672322
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Name4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(NC12CCC(C(=O)O)(CC1)CC2)c1cnc2cccnn12
InChIInChI=1S/C16H18N4O3/c21-13(11-10-17-12-2-1-9-18-20(11)12)19-16-6-3-15(4-7-16,5-8-16)14(22)23/h1-2,9-10H,3-8H2,(H,19,21)(H,22,23)
InChIKeyXSCZUXMMWGWNMX-UHFFFAOYSA-N
XLogP1.64
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid (CID 122672322) is 4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid is O=C(NC12CCC(C(=O)O)(CC1)CC2)c1cnc2cccnn12.
What is the InChIKey of 4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is XSCZUXMMWGWNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c21-13(11-10-17-12-2-1-9-18-20(11)12)19-16-6-3-15(4-7-16,5-8-16)14(22)23/h1-2,9-10H,3-8H2,(H,19,21)(H,22,23).
What are the key properties of 4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid?
4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazo[1,2-b]pyridazine-3-carbonylamino)bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 122672322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).