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

C31H37N5O4 — CID 52942808

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

ethyl 6-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate (PubChem CID 52942808) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is ethyl 6-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate
• PubChem CID: 52942808
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: ethyl 6-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-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/C31H37N5O4/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/h5,7-8,12-13,20,22H,3-4,6,9-11,14-19H2,1-2H3
• InChIKey: KQTNPRUSWDICFO-UHFFFAOYSA-N
• XLogP: 6.06
• 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	543.67
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 6-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate (CID 52942808) is ethyl 6-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate.

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

The canonical SMILES for ethyl 6-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-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 6-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate?

The InChIKey is KQTNPRUSWDICFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/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/h5,7-8,12-13,20,22H,3-4,6,9-11,14-19H2,1-2H3.

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

ethyl 6-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate has a molecular weight of 543.67 g/mol, XLogP of 6.06, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)-2-morpholin-4-yl-4-phenyl-7-propylpyrrolo[1,2-b]pyridazine-5-carboxylate is sourced from PubChem (CID 52942808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).