8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C28H32F9N3O7 — CID 155845530

About 8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155845530) has the molecular formula C28H32F9N3O7 and a molecular weight of 693.56 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155845530
• Molecular Formula: C28H32F9N3O7
• Molecular Weight: 693.56 g/mol
• Exact Mass: 693.21
• IUPAC Name: 8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccc(CN2CCC3(CC2)CCN(Cc2cccnc2)C3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H29N3O.3C2HF3O2/c1-26-21-6-4-19(5-7-21)16-24-12-8-22(9-13-24)10-14-25(18-22)17-20-3-2-11-23-15-20;3*3-2(4,5)1(6)7/h2-7,11,15H,8-10,12-14,16-18H2,1H3;3*(H,6,7)
• InChIKey: HBHAHRGXXHOOCI-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 140.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 155845530) is 8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is COc1ccc(CN2CCC3(CC2)CCN(Cc2cccnc2)C3)cc1.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 8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is HBHAHRGXXHOOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O.3C2HF3O2/c1-26-21-6-4-19(5-7-21)16-24-12-8-22(9-13-24)10-14-25(18-22)17-20-3-2-11-23-15-20;3*3-2(4,5)1(6)7/h2-7,11,15H,8-10,12-14,16-18H2,1H3;3*(H,6,7).

What are the key properties of 8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 693.56 g/mol, XLogP of 5.48, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).