4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C21H28F6N2O6 — CID 155859647

IUPAC4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCC1CCOC12CCN(Cc1cccnc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2.2C2HF3O2/c1-20-11-4-16-5-12-21-17(16)6-9-19(10-7-17)14-15-3-2-8-18-13-15;2*3-2(4,5)1(6)7/h2-3,8,13,16H,4-7,9-12,14H2,1H3;2*(H,6,7)
InChIKeyVSZOQFNEEQTOCE-UHFFFAOYSA-N
MW518.45 g/mol
LogP3.76
Rot. Bonds5

About 4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155859647) has the molecular formula C21H28F6N2O6 and a molecular weight of 518.45 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155859647
Molecular FormulaC21H28F6N2O6
Molecular Weight518.45 g/mol
Exact Mass518.19
IUPAC Name4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCC1CCOC12CCN(Cc1cccnc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2.2C2HF3O2/c1-20-11-4-16-5-12-21-17(16)6-9-19(10-7-17)14-15-3-2-8-18-13-15;2*3-2(4,5)1(6)7/h2-3,8,13,16H,4-7,9-12,14H2,1H3;2*(H,6,7)
InChIKeyVSZOQFNEEQTOCE-UHFFFAOYSA-N
XLogP3.76
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[(3-fluoro-2-pyridinyl)oxy]ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155837613
8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155868970
[4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decan-8-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155868641
8-(oxan-4-ylmethyl)-4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155839117
4-[2-(pyridin-2-ylmethoxy)ethyl]-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane
CID 131658499
cyclobutyl-[8-[2-(pyridin-3-ylmethoxy)ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155862417
N-methyl-N,8-bis(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 171697216
pyridin-3-yl-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155847310
(3R,3aR,6aR)-3-(2-methoxyethyl)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 171693321
8-(cyclopropylmethyl)-4-[2-(pyridin-4-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155859513
(3,3-difluorocyclobutyl)-[4-(2-pyridin-3-yloxyethyl)-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155828081
9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849939

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155859647) is 4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COCCC1CCOC12CCN(Cc1cccnc1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VSZOQFNEEQTOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.2C2HF3O2/c1-20-11-4-16-5-12-21-17(16)6-9-19(10-7-17)14-15-3-2-8-18-13-15;2*3-2(4,5)1(6)7/h2-3,8,13,16H,4-7,9-12,14H2,1H3;2*(H,6,7).
What are the key properties of 4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 518.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155859647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).