2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C22H30F6N6O6 — CID 155850642

About 2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850642) has the molecular formula C22H30F6N6O6 and a molecular weight of 588.51 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155850642
• Molecular Formula: C22H30F6N6O6
• Molecular Weight: 588.51 g/mol
• Exact Mass: 588.21
• IUPAC Name: 2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCN1CC(COC)C2(CCN(c3ccc4nncn4n3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N6O2.2C2HF3O2/c1-25-10-9-22-11-15(12-26-2)18(13-22)5-7-23(8-6-18)17-4-3-16-20-19-14-24(16)21-17;2*3-2(4,5)1(6)7/h3-4,14-15H,5-13H2,1-2H3;2*(H,6,7)
• InChIKey: CLPWRVQVZMIMIH-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 142.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.51
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155850642) is 2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCCN1CC(COC)C2(CCN(c3ccc4nncn4n3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CLPWRVQVZMIMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2.2C2HF3O2/c1-25-10-9-22-11-15(12-26-2)18(13-22)5-7-23(8-6-18)17-4-3-16-20-19-14-24(16)21-17;2*3-2(4,5)1(6)7/h3-4,14-15H,5-13H2,1-2H3;2*(H,6,7).

What are the key properties of 2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 588.51 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethyl)-4-(methoxymethyl)-8-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).