ethyl 4-[6-(4-morpholin-3-ylphenyl)-1-[2-[[4-[6-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]amino]propyl]pyrrolo[1,2-b]pyridazin-1-ium-4-yl]piperazine-1-carboxylate

C47H60N13O4+ — CID 147511435

About ethyl 4-[6-(4-morpholin-3-ylphenyl)-1-[2-[[4-[6-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]amino]propyl]pyrrolo[1,2-b]pyridazin-1-ium-4-yl]piperazine-1-carboxylate

ethyl 4-[6-(4-morpholin-3-ylphenyl)-1-[2-[[4-[6-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]amino]propyl]pyrrolo[1,2-b]pyridazin-1-ium-4-yl]piperazine-1-carboxylate (PubChem CID 147511435) has the molecular formula C47H60N13O4+ and a molecular weight of 871.08 g/mol. Its IUPAC name is ethyl 4-[6-(4-morpholin-3-ylphenyl)-1-[2-[[4-[6-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]amino]propyl]pyrrolo[1,2-b]pyridazin-1-ium-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[6-(4-morpholin-3-ylphenyl)-1-[2-[[4-[6-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]amino]propyl]pyrrolo[1,2-b]pyridazin-1-ium-4-yl]piperazine-1-carboxylate
• PubChem CID: 147511435
• Molecular Formula: C47H60N13O4+
• Molecular Weight: 871.08 g/mol
• Exact Mass: 870.49
• IUPAC Name: ethyl 4-[6-(4-morpholin-3-ylphenyl)-1-[2-[[4-[6-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]amino]propyl]pyrrolo[1,2-b]pyridazin-1-ium-4-yl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2cc[n+](CC(C)NC(=O)N3CCN(c4ccnn5cc(-c6cnn([C@@H]7CCCNC7)c6)cc45)CC3)n3cc(-c4ccc(C5COCCN5)cc4)cc23)CC1
• InChI: InChI=1S/C47H59N13O4/c1-3-64-47(62)56-22-18-54(19-23-56)43-11-15-57(60-32-38(26-45(43)60)35-6-8-36(9-7-35)41-33-63-24-14-49-41)29-34(2)52-46(61)55-20-16-53(17-21-55)42-10-13-50-59-30-37(25-44(42)59)39-27-51-58(31-39)40-5-4-12-48-28-40/h6-11,13,15,25-27,30-32,34,40-41,48-49H,3-5,12,14,16-24,28-29,33H2,1-2H3/p+1/t34?,40-,41?/m1/s1
• InChIKey: CFELTGLCZNPASV-DWFIQOHISA-O
• XLogP: 4.19
• TPSA: 145.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.08
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(4-morpholin-3-ylphenyl)-1-[2-[[4-[6-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]amino]propyl]pyrrolo[1,2-b]pyridazin-1-ium-4-yl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[6-(4-morpholin-3-ylphenyl)-1-[2-[[4-[6-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]amino]propyl]pyrrolo[1,2-b]pyridazin-1-ium-4-yl]piperazine-1-carboxylate (CID 147511435) is ethyl 4-[6-(4-morpholin-3-ylphenyl)-1-[2-[[4-[6-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]amino]propyl]pyrrolo[1,2-b]pyridazin-1-ium-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[6-(4-morpholin-3-ylphenyl)-1-[2-[[4-[6-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]amino]propyl]pyrrolo[1,2-b]pyridazin-1-ium-4-yl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[6-(4-morpholin-3-ylphenyl)-1-[2-[[4-[6-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]amino]propyl]pyrrolo[1,2-b]pyridazin-1-ium-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc[n+](CC(C)NC(=O)N3CCN(c4ccnn5cc(-c6cnn([C@@H]7CCCNC7)c6)cc45)CC3)n3cc(-c4ccc(C5COCCN5)cc4)cc23)CC1.

What is the InChIKey of ethyl 4-[6-(4-morpholin-3-ylphenyl)-1-[2-[[4-[6-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]amino]propyl]pyrrolo[1,2-b]pyridazin-1-ium-4-yl]piperazine-1-carboxylate?

The InChIKey is CFELTGLCZNPASV-DWFIQOHISA-O. The full InChI is InChI=1S/C47H59N13O4/c1-3-64-47(62)56-22-18-54(19-23-56)43-11-15-57(60-32-38(26-45(43)60)35-6-8-36(9-7-35)41-33-63-24-14-49-41)29-34(2)52-46(61)55-20-16-53(17-21-55)42-10-13-50-59-30-37(25-44(42)59)39-27-51-58(31-39)40-5-4-12-48-28-40/h6-11,13,15,25-27,30-32,34,40-41,48-49H,3-5,12,14,16-24,28-29,33H2,1-2H3/p+1/t34?,40-,41?/m1/s1.

What are the key properties of ethyl 4-[6-(4-morpholin-3-ylphenyl)-1-[2-[[4-[6-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]amino]propyl]pyrrolo[1,2-b]pyridazin-1-ium-4-yl]piperazine-1-carboxylate?

ethyl 4-[6-(4-morpholin-3-ylphenyl)-1-[2-[[4-[6-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]amino]propyl]pyrrolo[1,2-b]pyridazin-1-ium-4-yl]piperazine-1-carboxylate has a molecular weight of 871.08 g/mol, XLogP of 4.19, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[6-(4-morpholin-3-ylphenyl)-1-[2-[[4-[6-[1-[(3R)-piperidin-3-yl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carbonyl]amino]propyl]pyrrolo[1,2-b]pyridazin-1-ium-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 147511435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).