8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)

C26H30F9N3O8 — CID 155852173

About 8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)

8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155852173) has the molecular formula C26H30F9N3O8 and a molecular weight of 683.52 g/mol. Its IUPAC name is 8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852173
• Molecular Formula: C26H30F9N3O8
• Molecular Weight: 683.52 g/mol
• Exact Mass: 683.19
• IUPAC Name: 8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
• SMILES: CN(Cc1ccncc1)C1COC2(CCN(Cc3ccoc3)CC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H27N3O2.3C2HF3O2/c1-22(13-17-2-7-21-8-3-17)19-12-20(25-16-19)5-9-23(10-6-20)14-18-4-11-24-15-18;3*3-2(4,5)1(6)7/h2-4,7-8,11,15,19H,5-6,9-10,12-14,16H2,1H3;3*(H,6,7)
• InChIKey: WKGMNMSAAFOFEZ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 153.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.52
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) (CID 155852173) is 8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) is CN(Cc1ccncc1)C1COC2(CCN(Cc3ccoc3)CC2)C1.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-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is WKGMNMSAAFOFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2.3C2HF3O2/c1-22(13-17-2-7-21-8-3-17)19-12-20(25-16-19)5-9-23(10-6-20)14-18-4-11-24-15-18;3*3-2(4,5)1(6)7/h2-4,7-8,11,15,19H,5-6,9-10,12-14,16H2,1H3;3*(H,6,7).

What are the key properties of 8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)?

8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 683.52 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(furan-3-ylmethyl)-N-methyl-N-(pyridin-4-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).