3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

C25H27N6O2+ — CID 118461272

IUPAC3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCC1CC(C)C[N+](Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)(c2ccccn2)C1
InChIInChI=1S/C25H26N6O2/c1-17-12-18(2)16-31(15-17,23-8-3-4-9-26-23)29-22-14-21(28-30-11-10-27-24(22)30)19-6-5-7-20(13-19)25(32)33/h3-11,13-14,17-18H,12,15-16H2,1-2H3,(H-,28,29,32,33)/p+1
InChIKeyVSHZOZRVHBIFNS-UHFFFAOYSA-O
MW443.53 g/mol
LogP4.50
Rot. Bonds5

About 3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid

3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (PubChem CID 118461272) has the molecular formula C25H27N6O2+ and a molecular weight of 443.53 g/mol. Its IUPAC name is 3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
PubChem CID118461272
Molecular FormulaC25H27N6O2+
Molecular Weight443.53 g/mol
Exact Mass443.22
IUPAC Name3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
SMILESCC1CC(C)C[N+](Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)(c2ccccn2)C1
InChIInChI=1S/C25H26N6O2/c1-17-12-18(2)16-31(15-17,23-8-3-4-9-26-23)29-22-14-21(28-30-11-10-27-24(22)30)19-6-5-7-20(13-19)25(32)33/h3-11,13-14,17-18H,12,15-16H2,1-2H3,(H-,28,29,32,33)/p+1
InChIKeyVSHZOZRVHBIFNS-UHFFFAOYSA-O
XLogP4.50
TPSA92.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic 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 3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The IUPAC name of 3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid (CID 118461272) is 3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid.
What is the SMILES notation for 3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The canonical SMILES for 3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is CC1CC(C)C[N+](Nc2cc(-c3cccc(C(=O)O)c3)nn3ccnc23)(c2ccccn2)C1.
What is the InChIKey of 3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
The InChIKey is VSHZOZRVHBIFNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N6O2/c1-17-12-18(2)16-31(15-17,23-8-3-4-9-26-23)29-22-14-21(28-30-11-10-27-24(22)30)19-6-5-7-20(13-19)25(32)33/h3-11,13-14,17-18H,12,15-16H2,1-2H3,(H-,28,29,32,33)/p+1.
What are the key properties of 3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid?
3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid has a molecular weight of 443.53 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(3,5-dimethyl-1-pyridin-2-ylpiperidin-1-ium-1-yl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid is sourced from PubChem (CID 118461272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).