4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde

C25H23N5O3 — CID 144821621

IUPAC4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde
SMILESCN1CCOCC1.O=Cc1ccc(-c2ccc3ncc(C#Cc4ccc(=O)[nH]c4)n3n2)cc1
InChIInChI=1S/C20H12N4O2.C5H11NO/c25-13-15-1-5-16(6-2-15)18-8-9-19-21-12-17(24(19)23-18)7-3-14-4-10-20(26)22-11-14;1-6-2-4-7-5-3-6/h1-2,4-6,8-13H,(H,22,26);2-5H2,1H3
InChIKeyUHCPRXMNVSDTIM-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.25
Rot. Bonds2

About 4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde

4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde (PubChem CID 144821621) has the molecular formula C25H23N5O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde.

Molecular Properties

Compound Name4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde
PubChem CID144821621
Molecular FormulaC25H23N5O3
Molecular Weight441.49 g/mol
Exact Mass441.18
IUPAC Name4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde
SMILESCN1CCOCC1.O=Cc1ccc(-c2ccc3ncc(C#Cc4ccc(=O)[nH]c4)n3n2)cc1
InChIInChI=1S/C20H12N4O2.C5H11NO/c25-13-15-1-5-16(6-2-15)18-8-9-19-21-12-17(24(19)23-18)7-3-14-4-10-20(26)22-11-14;1-6-2-4-7-5-3-6/h1-2,4-6,8-13H,(H,22,26);2-5H2,1H3
InChIKeyUHCPRXMNVSDTIM-UHFFFAOYSA-N
XLogP2.25
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde?
The IUPAC name of 4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde (CID 144821621) is 4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde.
What is the SMILES notation for 4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde?
The canonical SMILES for 4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde is CN1CCOCC1.O=Cc1ccc(-c2ccc3ncc(C#Cc4ccc(=O)[nH]c4)n3n2)cc1.
What is the InChIKey of 4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde?
The InChIKey is UHCPRXMNVSDTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O2.C5H11NO/c25-13-15-1-5-16(6-2-15)18-8-9-19-21-12-17(24(19)23-18)7-3-14-4-10-20(26)22-11-14;1-6-2-4-7-5-3-6/h1-2,4-6,8-13H,(H,22,26);2-5H2,1H3.
What are the key properties of 4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde?
4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde has a molecular weight of 441.49 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylmorpholine;4-[3-[2-(6-oxo-1H-pyridin-3-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]benzaldehyde is sourced from PubChem (CID 144821621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).