5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid)

C28H30F12N4O9 — CID 155842696

About 5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid)

5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 155842696) has the molecular formula C28H30F12N4O9 and a molecular weight of 794.54 g/mol. Its IUPAC name is 5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155842696
• Molecular Formula: C28H30F12N4O9
• Molecular Weight: 794.54 g/mol
• Exact Mass: 794.18
• IUPAC Name: 5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCC(COc2ccccn2)CC12CN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26N4O.4C2HF3O2/c1-23-10-7-17(14-25-19-6-2-3-9-22-19)11-20(23)15-24(16-20)13-18-5-4-8-21-12-18;4*3-2(4,5)1(6)7/h2-6,8-9,12,17H,7,10-11,13-16H2,1H3;4*(H,6,7)
• InChIKey: ZJBQMHIVYMQBEC-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 190.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	794.54
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid) (CID 155842696) is 5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid) is CN1CCC(COc2ccccn2)CC12CN(Cc1cccnc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZJBQMHIVYMQBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.4C2HF3O2/c1-23-10-7-17(14-25-19-6-2-3-9-22-19)11-20(23)15-24(16-20)13-18-5-4-8-21-12-18;4*3-2(4,5)1(6)7/h2-6,8-9,12,17H,7,10-11,13-16H2,1H3;4*(H,6,7).

What are the key properties of 5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid)?

5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 794.54 g/mol, XLogP of 4.99, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-(pyridin-3-ylmethyl)-8-(pyridin-2-yloxymethyl)-2,5-diazaspiro[3.5]nonane;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).