3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C25H29F6N3O6 — CID 171688593

About 3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171688593) has the molecular formula C25H29F6N3O6 and a molecular weight of 581.51 g/mol. Its IUPAC name is 3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 171688593
• Molecular Formula: C25H29F6N3O6
• Molecular Weight: 581.51 g/mol
• Exact Mass: 581.20
• IUPAC Name: 3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(COC2COC3(CCN(Cc4cccnc4)CC3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H27N3O2.2C2HF3O2/c1-17-4-2-6-19(23-17)15-25-20-12-21(26-16-20)7-10-24(11-8-21)14-18-5-3-9-22-13-18;2*3-2(4,5)1(6)7/h2-6,9,13,20H,7-8,10-12,14-16H2,1H3;2*(H,6,7)
• InChIKey: HULKBHLFBYFRMD-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.51
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 171688593) is 3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(COC2COC3(CCN(Cc4cccnc4)CC3)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HULKBHLFBYFRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.2C2HF3O2/c1-17-4-2-6-19(23-17)15-25-20-12-21(26-16-20)7-10-24(11-8-21)14-18-5-3-9-22-13-18;2*3-2(4,5)1(6)7/h2-6,9,13,20H,7-8,10-12,14-16H2,1H3;2*(H,6,7).

What are the key properties of 3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?

3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 581.51 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-methyl-2-pyridinyl)methoxy]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171688593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).