8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C23H26F6N2O6 — CID 155833679

About 8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155833679) has the molecular formula C23H26F6N2O6 and a molecular weight of 540.46 g/mol. Its IUPAC name is 8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155833679
• Molecular Formula: C23H26F6N2O6
• Molecular Weight: 540.46 g/mol
• Exact Mass: 540.17
• IUPAC Name: 8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOC1CCOC2(C1)CN(Cc1ccc3ccccc3n1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N2O2.2C2HF3O2/c1-2-22-17-9-10-23-19(11-17)13-21(14-19)12-16-8-7-15-5-3-4-6-18(15)20-16;2*3-2(4,5)1(6)7/h3-8,17H,2,9-14H2,1H3;2*(H,6,7)
• InChIKey: KJUXEYINNOUNGU-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.46
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155833679) is 8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is CCOC1CCOC2(C1)CN(Cc1ccc3ccccc3n1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is KJUXEYINNOUNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2.2C2HF3O2/c1-2-22-17-9-10-23-19(11-17)13-21(14-19)12-16-8-7-15-5-3-4-6-18(15)20-16;2*3-2(4,5)1(6)7/h3-8,17H,2,9-14H2,1H3;2*(H,6,7).

What are the key properties of 8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?

8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.46 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-ethoxy-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).