3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide

C22H18N4O4 — CID 135316062

IUPAC3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1cccc(-c2ccc3ncc(-c4ccc5c(c4)OCO5)n3n2)c1
InChIInChI=1S/C22H18N4O4/c27-9-8-23-22(28)16-3-1-2-14(10-16)17-5-7-21-24-12-18(26(21)25-17)15-4-6-19-20(11-15)30-13-29-19/h1-7,10-12,27H,8-9,13H2,(H,23,28)
InChIKeyZWBCJEVMVYXCRX-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.51
Rot. Bonds5

About 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide

3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 135316062) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide
PubChem CID135316062
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide
SMILESO=C(NCCO)c1cccc(-c2ccc3ncc(-c4ccc5c(c4)OCO5)n3n2)c1
InChIInChI=1S/C22H18N4O4/c27-9-8-23-22(28)16-3-1-2-14(10-16)17-5-7-21-24-12-18(26(21)25-17)15-4-6-19-20(11-15)30-13-29-19/h1-7,10-12,27H,8-9,13H2,(H,23,28)
InChIKeyZWBCJEVMVYXCRX-UHFFFAOYSA-N
XLogP2.51
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide 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-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide (CID 135316062) is 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide is O=C(NCCO)c1cccc(-c2ccc3ncc(-c4ccc5c(c4)OCO5)n3n2)c1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is ZWBCJEVMVYXCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c27-9-8-23-22(28)16-3-1-2-14(10-16)17-5-7-21-24-12-18(26(21)25-17)15-4-6-19-20(11-15)30-13-29-19/h1-7,10-12,27H,8-9,13H2,(H,23,28).
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide?
3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 402.41 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)imidazo[1,2-b]pyridazin-6-yl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 135316062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).