(3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)

C26H28F9N3O9 — CID 127023936

About (3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)

(3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127023936) has the molecular formula C26H28F9N3O9 and a molecular weight of 697.50 g/mol. Its IUPAC name is (3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023936
• Molecular Formula: C26H28F9N3O9
• Molecular Weight: 697.50 g/mol
• Exact Mass: 697.17
• IUPAC Name: (3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
• SMILES: COc1ncccc1CN1CC[C@]2(C[C@@H](OCc3ccccn3)CO2)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/C20H25N3O3.3C2HF3O2/c1-24-19-16(5-4-9-22-19)12-23-10-7-20(15-23)11-18(14-26-20)25-13-17-6-2-3-8-21-17;3*3-2(4,5)1(6)7/h2-6,8-9,18H,7,10-15H2,1H3;3*(H,6,7)/t18-,20+;;;/m1.../s1
• InChIKey: YEBJAXPIUYSICB-SARIFWMJSA-N
• XLogP: 4.34
• TPSA: 168.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.50
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) (CID 127023936) is (3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) is COc1ncccc1CN1CC[C@]2(C[C@@H](OCc3ccccn3)CO2)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 (3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is YEBJAXPIUYSICB-SARIFWMJSA-N. The full InChI is InChI=1S/C20H25N3O3.3C2HF3O2/c1-24-19-16(5-4-9-22-19)12-23-10-7-20(15-23)11-18(14-26-20)25-13-17-6-2-3-8-21-17;3*3-2(4,5)1(6)7/h2-6,8-9,18H,7,10-15H2,1H3;3*(H,6,7)/t18-,20+;;;/m1.../s1.

What are the key properties of (3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)?

(3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 697.50 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).