6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C21H26N6O3S — CID 122350940

About 6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 122350940) has the molecular formula C21H26N6O3S and a molecular weight of 442.55 g/mol. Its IUPAC name is 6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

• Compound Name: 6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
• PubChem CID: 122350940
• Molecular Formula: C21H26N6O3S
• Molecular Weight: 442.55 g/mol
• Exact Mass: 442.18
• IUPAC Name: 6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
• SMILES: CCNc1ccc(N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)nn1
• InChI: InChI=1S/C21H26N6O3S/c1-2-22-18-4-5-19(24-23-18)25-9-11-26(12-10-25)31(29,30)17-13-15-3-6-20(28)27-8-7-16(14-17)21(15)27/h4-5,13-14H,2-3,6-12H2,1H3,(H,22,23)
• InChIKey: PJZKBRJYAQNCSF-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 98.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.55
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

The IUPAC name of 6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 122350940) is 6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

What is the SMILES notation for 6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

The canonical SMILES for 6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is CCNc1ccc(N2CCN(S(=O)(=O)c3cc4c5c(c3)CCN5C(=O)CC4)CC2)nn1.

What is the InChIKey of 6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

The InChIKey is PJZKBRJYAQNCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3S/c1-2-22-18-4-5-19(24-23-18)25-9-11-26(12-10-25)31(29,30)17-13-15-3-6-20(28)27-8-7-16(14-17)21(15)27/h4-5,13-14H,2-3,6-12H2,1H3,(H,22,23).

What are the key properties of 6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?

6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 442.55 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 122350940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).