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

C28H38N6O3 — CID 143842686

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

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-methylidene-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone (PubChem CID 143842686) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-methylidene-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-methylidene-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
• PubChem CID: 143842686
• Molecular Formula: C28H38N6O3
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.30
• IUPAC Name: 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-methylidene-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone
• SMILES: C=C1N(CC(=O)c2cc(N3CCOCC3)c(OC)c(C(C)(C)C)c2)N=C2C=CC(N3CCCCC3)=NN12
• InChI: InChI=1S/C28H38N6O3/c1-20-33(29-26-10-9-25(30-34(20)26)32-11-7-6-8-12-32)19-24(35)21-17-22(28(2,3)4)27(36-5)23(18-21)31-13-15-37-16-14-31/h9-10,17-18H,1,6-8,11-16,19H2,2-5H3
• InChIKey: JMMUEPRPZMOVKV-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 73.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-methylidene-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone (CID 143842686) is 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-methylidene-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone.

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

The canonical SMILES for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-methylidene-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone is C=C1N(CC(=O)c2cc(N3CCOCC3)c(OC)c(C(C)(C)C)c2)N=C2C=CC(N3CCCCC3)=NN12.

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

The InChIKey is JMMUEPRPZMOVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-20-33(29-26-10-9-25(30-34(20)26)32-11-7-6-8-12-32)19-24(35)21-17-22(28(2,3)4)27(36-5)23(18-21)31-13-15-37-16-14-31/h9-10,17-18H,1,6-8,11-16,19H2,2-5H3.

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

1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-methylidene-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone has a molecular weight of 506.65 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(3-methylidene-6-piperidin-1-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl)ethanone is sourced from PubChem (CID 143842686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).