3-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C24H28F6N2O6S — CID 155825676

IUPAC3-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCC2CC3(CCN(Cc4ccsc4)CC3)CO2)c1
InChIInChI=1S/C20H26N2O2S.2C2HF3O2/c1-2-17(11-21-6-1)13-23-14-19-10-20(16-24-19)4-7-22(8-5-20)12-18-3-9-25-15-18;2*3-2(4,5)1(6)7/h1-3,6,9,11,15,19H,4-5,7-8,10,12-14,16H2;2*(H,6,7)
InChIKeyVRGGEXXIOACTMK-UHFFFAOYSA-N
MW586.55 g/mol
LogP5.00
Rot. Bonds6

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

3-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155825676) has the molecular formula C24H28F6N2O6S and a molecular weight of 586.55 g/mol. Its IUPAC name is 3-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155825676
Molecular FormulaC24H28F6N2O6S
Molecular Weight586.55 g/mol
Exact Mass586.16
IUPAC Name3-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCC2CC3(CCN(Cc4ccsc4)CC3)CO2)c1
InChIInChI=1S/C20H26N2O2S.2C2HF3O2/c1-2-17(11-21-6-1)13-23-14-19-10-20(16-24-19)4-7-22(8-5-20)12-18-3-9-25-15-18;2*3-2(4,5)1(6)7/h1-3,6,9,11,15,19H,4-5,7-8,10,12-14,16H2;2*(H,6,7)
InChIKeyVRGGEXXIOACTMK-UHFFFAOYSA-N
XLogP5.00
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.55
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155825676) is 3-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCC2CC3(CCN(Cc4ccsc4)CC3)CO2)c1.
What is the InChIKey of 3-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VRGGEXXIOACTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S.2C2HF3O2/c1-2-17(11-21-6-1)13-23-14-19-10-20(16-24-19)4-7-22(8-5-20)12-18-3-9-25-15-18;2*3-2(4,5)1(6)7/h1-3,6,9,11,15,19H,4-5,7-8,10,12-14,16H2;2*(H,6,7).
What are the key properties of 3-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
3-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.55 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-3-ylmethoxymethyl)-8-(thiophen-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155825676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).