3-[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

C28H22N8O3 — CID 136942080

About 3-[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one

3-[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136942080) has the molecular formula C28H22N8O3 and a molecular weight of 518.54 g/mol. Its IUPAC name is 3-[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136942080
• Molecular Formula: C28H22N8O3
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.18
• IUPAC Name: 3-[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: O=c1[nH]c(-c2ccc(-c3c(/C=C/c4ccc5ccccc5n4)nc4c(N5CCOCC5)ccnn34)cn2)no1
• InChI: InChI=1S/C28H22N8O3/c37-28-33-26(34-39-28)23-9-6-19(17-29-23)25-22(10-8-20-7-5-18-3-1-2-4-21(18)31-20)32-27-24(11-12-30-36(25)27)35-13-15-38-16-14-35/h1-12,17H,13-16H2,(H,33,34,37)/b10-8+
• InChIKey: NIYRRHZZMPOYTK-CSKARUKUSA-N
• XLogP: 3.69
• TPSA: 127.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one (CID 136942080) is 3-[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(-c3c(/C=C/c4ccc5ccccc5n4)nc4c(N5CCOCC5)ccnn34)cn2)no1.

What is the InChIKey of 3-[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is NIYRRHZZMPOYTK-CSKARUKUSA-N. The full InChI is InChI=1S/C28H22N8O3/c37-28-33-26(34-39-28)23-9-6-19(17-29-23)25-22(10-8-20-7-5-18-3-1-2-4-21(18)31-20)32-27-24(11-12-30-36(25)27)35-13-15-38-16-14-35/h1-12,17H,13-16H2,(H,33,34,37)/b10-8+.

What are the key properties of 3-[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one?

3-[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 518.54 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136942080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).