2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone

C27H38N7O3+ — CID 58136993

About 2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone

2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone (PubChem CID 58136993) has the molecular formula C27H38N7O3+ and a molecular weight of 508.65 g/mol. Its IUPAC name is 2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone.

Molecular Properties

• Compound Name: 2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
• PubChem CID: 58136993
• Molecular Formula: C27H38N7O3+
• Molecular Weight: 508.65 g/mol
• Exact Mass: 508.30
• IUPAC Name: 2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
• SMILES: COc1c(N2CCOCC2)cc(C(=O)Cn2nc(N)[n+]3nc(N4CCCCC4)ccc23)cc1C(C)(C)C
• InChI: InChI=1S/C27H38N7O3/c1-27(2,3)20-16-19(17-21(25(20)36-4)31-12-14-37-15-13-31)22(35)18-33-24-9-8-23(29-34(24)26(28)30-33)32-10-6-5-7-11-32/h8-9,16-17H,5-7,10-15,18H2,1-4H3,(H2,28,30)/q+1
• InChIKey: SZIITCIZWFIYDT-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 102.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.65
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

The IUPAC name of 2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone (CID 58136993) is 2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone.

What is the SMILES notation for 2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

The canonical SMILES for 2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone is COc1c(N2CCOCC2)cc(C(=O)Cn2nc(N)[n+]3nc(N4CCCCC4)ccc23)cc1C(C)(C)C.

What is the InChIKey of 2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

The InChIKey is SZIITCIZWFIYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N7O3/c1-27(2,3)20-16-19(17-21(25(20)36-4)31-12-14-37-15-13-31)22(35)18-33-24-9-8-23(29-34(24)26(28)30-33)32-10-6-5-7-11-32/h8-9,16-17H,5-7,10-15,18H2,1-4H3,(H2,28,30)/q+1.

What are the key properties of 2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone has a molecular weight of 508.65 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-4-ium-1-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone is sourced from PubChem (CID 58136993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).