3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C27H30F9N3O8 — CID 155833160

About 3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155833160) has the molecular formula C27H30F9N3O8 and a molecular weight of 695.53 g/mol. Its IUPAC name is 3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155833160
• Molecular Formula: C27H30F9N3O8
• Molecular Weight: 695.53 g/mol
• Exact Mass: 695.19
• IUPAC Name: 3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(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.c1ccc(COCC2CC3(CCN(Cc4cccnc4)CC3)CO2)nc1
• InChI: InChI=1S/C21H27N3O2.3C2HF3O2/c1-2-9-23-19(5-1)15-25-16-20-12-21(17-26-20)6-10-24(11-7-21)14-18-4-3-8-22-13-18;3*3-2(4,5)1(6)7/h1-5,8-9,13,20H,6-7,10-12,14-17H2;3*(H,6,7)
• InChIKey: CFOZDQRWDNRHKO-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 159.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.53
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 155833160) is 3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(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.c1ccc(COCC2CC3(CCN(Cc4cccnc4)CC3)CO2)nc1.

What is the InChIKey of 3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is CFOZDQRWDNRHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.3C2HF3O2/c1-2-9-23-19(5-1)15-25-16-20-12-21(17-26-20)6-10-24(11-7-21)14-18-4-3-8-22-13-18;3*3-2(4,5)1(6)7/h1-5,8-9,13,20H,6-7,10-12,14-17H2;3*(H,6,7).

What are the key properties of 3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?

3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 695.53 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).