2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone

C30H31N3O4 — CID 158191634

About 2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone

2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone (PubChem CID 158191634) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone
• PubChem CID: 158191634
• Molecular Formula: C30H31N3O4
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.23
• IUPAC Name: 2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone
• SMILES: O=C(CC1CC1)c1ccc(-c2cnc3c(CCC4CCOCC4)cc(Oc4ccccc4O)nn23)cc1
• InChI: InChI=1S/C30H31N3O4/c34-26-3-1-2-4-28(26)37-29-18-24(8-7-20-13-15-36-16-14-20)30-31-19-25(33(30)32-29)22-9-11-23(12-10-22)27(35)17-21-5-6-21/h1-4,9-12,18-21,34H,5-8,13-17H2
• InChIKey: CCMMXEJWLSSYFD-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 85.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone?

The IUPAC name of 2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone (CID 158191634) is 2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone.

What is the SMILES notation for 2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone?

The canonical SMILES for 2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone is O=C(CC1CC1)c1ccc(-c2cnc3c(CCC4CCOCC4)cc(Oc4ccccc4O)nn23)cc1.

What is the InChIKey of 2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone?

The InChIKey is CCMMXEJWLSSYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c34-26-3-1-2-4-28(26)37-29-18-24(8-7-20-13-15-36-16-14-20)30-31-19-25(33(30)32-29)22-9-11-23(12-10-22)27(35)17-21-5-6-21/h1-4,9-12,18-21,34H,5-8,13-17H2.

What are the key properties of 2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone?

2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone has a molecular weight of 497.60 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-1-[4-[6-(2-hydroxyphenoxy)-8-[2-(oxan-4-yl)ethyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanone is sourced from PubChem (CID 158191634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).