2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol

C21H24N8O — CID 58299839

About 2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol

2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol (PubChem CID 58299839) has the molecular formula C21H24N8O and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol
• PubChem CID: 58299839
• Molecular Formula: C21H24N8O
• Molecular Weight: 404.48 g/mol
• Exact Mass: 404.21
• IUPAC Name: 2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol
• SMILES: CN(CCO)c1ccc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)nn1
• InChI: InChI=1S/C21H24N8O/c1-28(10-11-30)19-7-6-18(26-27-19)24-21-23-12-16-15-8-9-22-13-17(15)29(20(16)25-21)14-4-2-3-5-14/h6-9,12-14,30H,2-5,10-11H2,1H3,(H,23,24,25,26)
• InChIKey: HFYYJLJETVWZJA-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.48
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol?

The IUPAC name of 2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol (CID 58299839) is 2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol.

What is the SMILES notation for 2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol?

The canonical SMILES for 2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol is CN(CCO)c1ccc(Nc2ncc3c4ccncc4n(C4CCCC4)c3n2)nn1.

What is the InChIKey of 2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol?

The InChIKey is HFYYJLJETVWZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O/c1-28(10-11-30)19-7-6-18(26-27-19)24-21-23-12-16-15-8-9-22-13-17(15)29(20(16)25-21)14-4-2-3-5-14/h6-9,12-14,30H,2-5,10-11H2,1H3,(H,23,24,25,26).

What are the key properties of 2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol?

2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol has a molecular weight of 404.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]pyridazin-3-yl]-methylamino]ethanol is sourced from PubChem (CID 58299839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).