9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)

C26H34F9N3O8 — CID 155849125

IUPAC9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;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(CN2CCOC3(CCN(CC4CCOCC4)CC3)C2)nc1
InChIInChI=1S/C20H31N3O2.3C2HF3O2/c1-2-8-21-19(3-1)16-23-11-14-25-20(17-23)6-9-22(10-7-20)15-18-4-12-24-13-5-18;3*3-2(4,5)1(6)7/h1-3,8,18H,4-7,9-17H2;3*(H,6,7)
InChIKeyIMPNYKHPIMSFRU-UHFFFAOYSA-N
MW687.55 g/mol
LogP4.07
Rot. Bonds4

About 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)

9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155849125) has the molecular formula C26H34F9N3O8 and a molecular weight of 687.55 g/mol. Its IUPAC name is 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
PubChem CID155849125
Molecular FormulaC26H34F9N3O8
Molecular Weight687.55 g/mol
Exact Mass687.22
IUPAC Name9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;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(CN2CCOC3(CCN(CC4CCOCC4)CC3)C2)nc1
InChIInChI=1S/C20H31N3O2.3C2HF3O2/c1-2-8-21-19(3-1)16-23-11-14-25-20(17-23)6-9-22(10-7-20)15-18-4-12-24-13-5-18;3*3-2(4,5)1(6)7/h1-3,8,18H,4-7,9-17H2;3*(H,6,7)
InChIKeyIMPNYKHPIMSFRU-UHFFFAOYSA-N
XLogP4.07
TPSA149.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.55
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4,9-bis(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171693125
7-(morpholin-4-ylmethyl)-2-(pyridin-2-ylmethyl)-5-oxa-2-azaspiro[3.5]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155833159
9-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155841188
9-(cyclopentylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane
CID 155879147
9-(pyridin-2-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696570
4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155828555
3-(morpholin-4-ylmethyl)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155835612
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849181
9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171695571
9-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155824898
8-(oxan-4-ylmethyl)-2-pyrimidin-2-yl-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 118746900
2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155836746

Frequently Asked Questions

What is the IUPAC name of 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) (CID 155849125) is 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;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(CN2CCOC3(CCN(CC4CCOCC4)CC3)C2)nc1.
What is the InChIKey of 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is IMPNYKHPIMSFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2.3C2HF3O2/c1-2-8-21-19(3-1)16-23-11-14-25-20(17-23)6-9-22(10-7-20)15-18-4-12-24-13-5-18;3*3-2(4,5)1(6)7/h1-3,8,18H,4-7,9-17H2;3*(H,6,7).
What are the key properties of 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 687.55 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).