4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C21H19N7O3 — CID 146585424

IUPAC4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1cn2nc(-c3nc4ccc(C5=CCN(C(=O)O)CC5)cc4[n+]([O-])n3)cc(C)c2n1
InChIInChI=1S/C21H19N7O3/c1-12-9-17(24-27-11-13(2)22-20(12)27)19-23-16-4-3-15(10-18(16)28(31)25-19)14-5-7-26(8-6-14)21(29)30/h3-5,9-11H,6-8H2,1-2H3,(H,29,30)
InChIKeyDLSHIXBNYFHPKF-UHFFFAOYSA-N
MW417.43 g/mol
LogP2.36
Rot. Bonds2

About 4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 146585424) has the molecular formula C21H19N7O3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID146585424
Molecular FormulaC21H19N7O3
Molecular Weight417.43 g/mol
Exact Mass417.15
IUPAC Name4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCc1cn2nc(-c3nc4ccc(C5=CCN(C(=O)O)CC5)cc4[n+]([O-])n3)cc(C)c2n1
InChIInChI=1S/C21H19N7O3/c1-12-9-17(24-27-11-13(2)22-20(12)27)19-23-16-4-3-15(10-18(16)28(31)25-19)14-5-7-26(8-6-14)21(29)30/h3-5,9-11H,6-8H2,1-2H3,(H,29,30)
InChIKeyDLSHIXBNYFHPKF-UHFFFAOYSA-N
XLogP2.36
TPSA123.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 146585424) is 4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is Cc1cn2nc(-c3nc4ccc(C5=CCN(C(=O)O)CC5)cc4[n+]([O-])n3)cc(C)c2n1.
What is the InChIKey of 4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is DLSHIXBNYFHPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3/c1-12-9-17(24-27-11-13(2)22-20(12)27)19-23-16-4-3-15(10-18(16)28(31)25-19)14-5-7-26(8-6-14)21(29)30/h3-5,9-11H,6-8H2,1-2H3,(H,29,30).
What are the key properties of 4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 417.43 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 146585424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).