2-(3-amino-6-pentan-3-yloxy-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone

C30H45N6O4+ — CID 123147356

About 2-(3-amino-6-pentan-3-yloxy-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone

2-(3-amino-6-pentan-3-yloxy-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone (PubChem CID 123147356) has the molecular formula C30H45N6O4+ and a molecular weight of 553.73 g/mol. Its IUPAC name is 2-(3-amino-6-pentan-3-yloxy-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone.

Molecular Properties

• Compound Name: 2-(3-amino-6-pentan-3-yloxy-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
• PubChem CID: 123147356
• Molecular Formula: C30H45N6O4+
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.35
• IUPAC Name: 2-(3-amino-6-pentan-3-yloxy-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
• SMILES: CCC(CC)Oc1nn2c(N)[n+](CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)nc2cc1C(C)C
• InChI: InChI=1S/C30H44N6O4/c1-9-21(10-2)40-28-22(19(3)4)17-26-32-35(29(31)36(26)33-28)18-25(37)20-15-23(30(5,6)7)27(38-8)24(16-20)34-11-13-39-14-12-34/h15-17,19,21,31H,9-14,18H2,1-8H3/p+1
• InChIKey: MFLLHNAWCFJYQI-UHFFFAOYSA-O
• XLogP: 4.32
• TPSA: 108.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	4.32
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-pentan-3-yloxy-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

The IUPAC name of 2-(3-amino-6-pentan-3-yloxy-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone (CID 123147356) is 2-(3-amino-6-pentan-3-yloxy-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone.

What is the SMILES notation for 2-(3-amino-6-pentan-3-yloxy-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

The canonical SMILES for 2-(3-amino-6-pentan-3-yloxy-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone is CCC(CC)Oc1nn2c(N)[n+](CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)nc2cc1C(C)C.

What is the InChIKey of 2-(3-amino-6-pentan-3-yloxy-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

The InChIKey is MFLLHNAWCFJYQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H44N6O4/c1-9-21(10-2)40-28-22(19(3)4)17-26-32-35(29(31)36(26)33-28)18-25(37)20-15-23(30(5,6)7)27(38-8)24(16-20)34-11-13-39-14-12-34/h15-17,19,21,31H,9-14,18H2,1-8H3/p+1.

What are the key properties of 2-(3-amino-6-pentan-3-yloxy-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

2-(3-amino-6-pentan-3-yloxy-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone has a molecular weight of 553.73 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-amino-6-pentan-3-yloxy-7-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone is sourced from PubChem (CID 123147356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).