3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)

C29H32F12N4O8 — CID 155847164

About 3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)

3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 155847164) has the molecular formula C29H32F12N4O8 and a molecular weight of 792.57 g/mol. Its IUPAC name is 3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155847164
• Molecular Formula: C29H32F12N4O8
• Molecular Weight: 792.57 g/mol
• Exact Mass: 792.20
• IUPAC Name: 3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: 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.c1ccc(CN2CCC3(CCN(Cc4ccncc4)CC3)CC2)nc1
• InChI: InChI=1S/C21H28N4.4C2HF3O2/c1-2-10-23-20(3-1)18-25-15-8-21(9-16-25)6-13-24(14-7-21)17-19-4-11-22-12-5-19;4*3-2(4,5)1(6)7/h1-5,10-12H,6-9,13-18H2;4*(H,6,7)
• InChIKey: AIMUMUWBCMTNHC-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 181.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.57
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid) (CID 155847164) is 3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid) is 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.c1ccc(CN2CCC3(CCN(Cc4ccncc4)CC3)CC2)nc1.

What is the InChIKey of 3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is AIMUMUWBCMTNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4.4C2HF3O2/c1-2-10-23-20(3-1)18-25-15-8-21(9-16-25)6-13-24(14-7-21)17-19-4-11-22-12-5-19;4*3-2(4,5)1(6)7/h1-5,10-12H,6-9,13-18H2;4*(H,6,7).

What are the key properties of 3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)?

3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 792.57 g/mol, XLogP of 5.89, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).