1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one

C26H35N7O2 — CID 20903642

About 1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one

1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one (PubChem CID 20903642) has the molecular formula C26H35N7O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one
• PubChem CID: 20903642
• Molecular Formula: C26H35N7O2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.29
• IUPAC Name: 1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one
• SMILES: COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)N5CC(C)CC(C)C5)n4n3)CC2)c1
• InChI: InChI=1S/C26H35N7O2/c1-19-15-20(2)18-32(17-19)26(34)10-9-24-28-27-23-7-8-25(29-33(23)24)31-13-11-30(12-14-31)21-5-4-6-22(16-21)35-3/h4-8,16,19-20H,9-15,17-18H2,1-3H3
• InChIKey: WUCPRQVDYLVJSO-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 79.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one?

The IUPAC name of 1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one (CID 20903642) is 1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one.

What is the SMILES notation for 1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one?

The canonical SMILES for 1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one is COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)N5CC(C)CC(C)C5)n4n3)CC2)c1.

What is the InChIKey of 1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one?

The InChIKey is WUCPRQVDYLVJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2/c1-19-15-20(2)18-32(17-19)26(34)10-9-24-28-27-23-7-8-25(29-33(23)24)31-13-11-30(12-14-31)21-5-4-6-22(16-21)35-3/h4-8,16,19-20H,9-15,17-18H2,1-3H3.

What are the key properties of 1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one?

1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one has a molecular weight of 477.61 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylpiperidin-1-yl)-3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propan-1-one is sourced from PubChem (CID 20903642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).