2-(3-amino-8-cyclopropyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone

C30H43N6O4+ — CID 123164797

IUPAC2-(3-amino-8-cyclopropyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
SMILESCCC(CC)Oc1cc(C2CC2)c2n[n+](CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)c(N)n2n1
InChIInChI=1S/C30H42N6O4/c1-7-21(8-2)40-26-17-22(19-9-10-19)28-33-35(29(31)36(28)32-26)18-25(37)20-15-23(30(3,4)5)27(38-6)24(16-20)34-11-13-39-14-12-34/h15-17,19,21,31H,7-14,18H2,1-6H3/p+1
InChIKeyVGIRTEBQGCOPNU-UHFFFAOYSA-O
MW551.71 g/mol
LogP4.07
Rot. Bonds10

About 2-(3-amino-8-cyclopropyl-6-pentan-3-yloxy-[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-8-cyclopropyl-6-pentan-3-yloxy-[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 123164797) has the molecular formula C30H43N6O4+ and a molecular weight of 551.71 g/mol. Its IUPAC name is 2-(3-amino-8-cyclopropyl-6-pentan-3-yloxy-[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 Name2-(3-amino-8-cyclopropyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
PubChem CID123164797
Molecular FormulaC30H43N6O4+
Molecular Weight551.71 g/mol
Exact Mass551.33
IUPAC Name2-(3-amino-8-cyclopropyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
SMILESCCC(CC)Oc1cc(C2CC2)c2n[n+](CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)c(N)n2n1
InChIInChI=1S/C30H42N6O4/c1-7-21(8-2)40-26-17-22(19-9-10-19)28-33-35(29(31)36(28)32-26)18-25(37)20-15-23(30(3,4)5)27(38-6)24(16-20)34-11-13-39-14-12-34/h15-17,19,21,31H,7-14,18H2,1-6H3/p+1
InChIKeyVGIRTEBQGCOPNU-UHFFFAOYSA-O
XLogP4.07
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-8-cyclopropyl-6-pentan-3-yloxy-[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-8-cyclopropyl-6-pentan-3-yloxy-[1,2,4]triazolo[4,3-b]pyridazin-2-ium-2-yl)-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone (CID 123164797) is 2-(3-amino-8-cyclopropyl-6-pentan-3-yloxy-[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-8-cyclopropyl-6-pentan-3-yloxy-[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-8-cyclopropyl-6-pentan-3-yloxy-[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)Oc1cc(C2CC2)c2n[n+](CC(=O)c3cc(N4CCOCC4)c(OC)c(C(C)(C)C)c3)c(N)n2n1.
What is the InChIKey of 2-(3-amino-8-cyclopropyl-6-pentan-3-yloxy-[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 VGIRTEBQGCOPNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H42N6O4/c1-7-21(8-2)40-26-17-22(19-9-10-19)28-33-35(29(31)36(28)32-26)18-25(37)20-15-23(30(3,4)5)27(38-6)24(16-20)34-11-13-39-14-12-34/h15-17,19,21,31H,7-14,18H2,1-6H3/p+1.
What are the key properties of 2-(3-amino-8-cyclopropyl-6-pentan-3-yloxy-[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-8-cyclopropyl-6-pentan-3-yloxy-[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 551.71 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-8-cyclopropyl-6-pentan-3-yloxy-[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 123164797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).