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

C29H23N7O3 — CID 137289913

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

3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137289913) has the molecular formula C29H23N7O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 137289913
• Molecular Formula: C29H23N7O3
• Molecular Weight: 517.55 g/mol
• Exact Mass: 517.19
• IUPAC Name: 3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: O=c1[nH]c(-c2ccc(-c3c(/C=C/c4ccc5ccccc5n4)nc4c(N5CCOCC5)ccnn34)cc2)no1
• InChI: InChI=1S/C29H23N7O3/c37-29-33-27(34-39-29)21-7-5-20(6-8-21)26-24(12-11-22-10-9-19-3-1-2-4-23(19)31-22)32-28-25(13-14-30-36(26)28)35-15-17-38-18-16-35/h1-14H,15-18H2,(H,33,34,37)/b12-11+
• InChIKey: QTGMPUCCZODQAV-VAWYXSNFSA-N
• XLogP: 4.29
• TPSA: 114.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 137289913) is 3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc(-c3c(/C=C/c4ccc5ccccc5n4)nc4c(N5CCOCC5)ccnn34)cc2)no1.

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

The InChIKey is QTGMPUCCZODQAV-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H23N7O3/c37-29-33-27(34-39-29)21-7-5-20(6-8-21)26-24(12-11-22-10-9-19-3-1-2-4-23(19)31-22)32-28-25(13-14-30-36(26)28)35-15-17-38-18-16-35/h1-14H,15-18H2,(H,33,34,37)/b12-11+.

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

3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 517.55 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137289913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).