ethyl 2-morpholin-4-yl-4-phenyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate

C31H31N5O4 — CID 52947585

About ethyl 2-morpholin-4-yl-4-phenyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate

ethyl 2-morpholin-4-yl-4-phenyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate (PubChem CID 52947585) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is ethyl 2-morpholin-4-yl-4-phenyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-morpholin-4-yl-4-phenyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate
• PubChem CID: 52947585
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: ethyl 2-morpholin-4-yl-4-phenyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate
• SMILES: CCCc1c(-c2nc(-c3ccccc3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12
• InChI: InChI=1S/C31H31N5O4/c1-3-11-24-26(30-32-29(34-40-30)22-14-9-6-10-15-22)27(31(37)39-4-2)28-23(21-12-7-5-8-13-21)20-25(33-36(24)28)35-16-18-38-19-17-35/h5-10,12-15,20H,3-4,11,16-19H2,1-2H3
• InChIKey: GJCAVGDUOHZXSO-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 94.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-morpholin-4-yl-4-phenyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate?

The IUPAC name of ethyl 2-morpholin-4-yl-4-phenyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate (CID 52947585) is ethyl 2-morpholin-4-yl-4-phenyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate.

What is the SMILES notation for ethyl 2-morpholin-4-yl-4-phenyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate?

The canonical SMILES for ethyl 2-morpholin-4-yl-4-phenyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate is CCCc1c(-c2nc(-c3ccccc3)no2)c(C(=O)OCC)c2c(-c3ccccc3)cc(N3CCOCC3)nn12.

What is the InChIKey of ethyl 2-morpholin-4-yl-4-phenyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate?

The InChIKey is GJCAVGDUOHZXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4/c1-3-11-24-26(30-32-29(34-40-30)22-14-9-6-10-15-22)27(31(37)39-4-2)28-23(21-12-7-5-8-13-21)20-25(33-36(24)28)35-16-18-38-19-17-35/h5-10,12-15,20H,3-4,11,16-19H2,1-2H3.

What are the key properties of ethyl 2-morpholin-4-yl-4-phenyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate?

ethyl 2-morpholin-4-yl-4-phenyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate has a molecular weight of 537.62 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-morpholin-4-yl-4-phenyl-6-(3-phenyl-1,2,4-oxadiazol-5-yl)-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate is sourced from PubChem (CID 52947585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).