7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)

C24H30F9N3O8 — CID 155833159

IUPAC7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC3(CCC(CN4CCOCC4)CO3)C2)nc1
InChIInChI=1S/C18H27N3O2.3C2HF3O2/c1-2-6-19-17(3-1)12-21-14-18(15-21)5-4-16(13-23-18)11-20-7-9-22-10-8-20;3*3-2(4,5)1(6)7/h1-3,6,16H,4-5,7-15H2;3*(H,6,7)
InChIKeyZQFLWWSRMVBXPR-UHFFFAOYSA-N
MW659.50 g/mol
LogP3.29
Rot. Bonds4

About 7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)

7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155833159) has the molecular formula C24H30F9N3O8 and a molecular weight of 659.50 g/mol. Its IUPAC name is 7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
PubChem CID155833159
Molecular FormulaC24H30F9N3O8
Molecular Weight659.50 g/mol
Exact Mass659.19
IUPAC Name7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC3(CCC(CN4CCOCC4)CO3)C2)nc1
InChIInChI=1S/C18H27N3O2.3C2HF3O2/c1-2-6-19-17(3-1)12-21-14-18(15-21)5-4-16(13-23-18)11-20-7-9-22-10-8-20;3*3-2(4,5)1(6)7/h1-3,6,16H,4-5,7-15H2;3*(H,6,7)
InChIKeyZQFLWWSRMVBXPR-UHFFFAOYSA-N
XLogP3.29
TPSA149.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.50
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155835612
9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849125
N-[[2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-7-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 171692919
7-(pyridin-2-ylmethyl)-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171705449
4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
2-(2-methylphenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155826351
2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155836746
(7R)-7-(morpholin-4-ylmethyl)-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124827810
(7S)-7-(morpholin-4-ylmethyl)-2-(quinolin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane
CID 124827811
4-(pyridin-2-ylmethyl)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155863295
2-(4-fluorophenyl)-1-[7-(morpholin-4-ylmethyl)-5-oxa-2-azaspiro[3.5]nonan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155852672
(3R,5R)-7-(pyridin-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520018

Frequently Asked Questions

What is the IUPAC name of 7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) (CID 155833159) is 7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CC3(CCC(CN4CCOCC4)CO3)C2)nc1.
What is the InChIKey of 7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is ZQFLWWSRMVBXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2.3C2HF3O2/c1-2-6-19-17(3-1)12-21-14-18(15-21)5-4-16(13-23-18)11-20-7-9-22-10-8-20;3*3-2(4,5)1(6)7/h1-3,6,16H,4-5,7-15H2;3*(H,6,7).
What are the key properties of 7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)?
7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 659.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155833159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).