9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)

C25H28F9N3O8 — CID 155849181

IUPAC9-(furan-3-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(Cc4ccoc4)CC3)C2)nc1
InChIInChI=1S/C19H25N3O2.3C2HF3O2/c1-2-7-20-18(3-1)14-22-10-12-24-19(16-22)5-8-21(9-6-19)13-17-4-11-23-15-17;3*3-2(4,5)1(6)7/h1-4,7,11,15H,5-6,8-10,12-14,16H2;3*(H,6,7)
InChIKeyUVESZTYNXNXQAD-UHFFFAOYSA-N
MW669.49 g/mol
LogP4.44
Rot. Bonds4

About 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)

9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155849181) has the molecular formula C25H28F9N3O8 and a molecular weight of 669.49 g/mol. Its IUPAC name is 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
PubChem CID155849181
Molecular FormulaC25H28F9N3O8
Molecular Weight669.49 g/mol
Exact Mass669.17
IUPAC Name9-(furan-3-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(Cc4ccoc4)CC3)C2)nc1
InChIInChI=1S/C19H25N3O2.3C2HF3O2/c1-2-7-20-18(3-1)14-22-10-12-24-19(16-22)5-8-21(9-6-19)13-17-4-11-23-15-17;3*3-2(4,5)1(6)7/h1-4,7,11,15H,5-6,8-10,12-14,16H2;3*(H,6,7)
InChIKeyUVESZTYNXNXQAD-UHFFFAOYSA-N
XLogP4.44
TPSA153.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.49
LogP ≤ 54.44
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
4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155828555
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155854041
9-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155824898
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
9-methylsulfonyl-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171695571
9-(oxan-4-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849125
4-(5-fluoropyrimidin-2-yl)-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 171697207
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-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155836746
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155853847

Frequently Asked Questions

What is the IUPAC name of 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) (CID 155849181) is 9-(furan-3-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-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-(furan-3-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(Cc4ccoc4)CC3)C2)nc1.
What is the InChIKey of 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is UVESZTYNXNXQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.3C2HF3O2/c1-2-7-20-18(3-1)14-22-10-12-24-19(16-22)5-8-21(9-6-19)13-17-4-11-23-15-17;3*3-2(4,5)1(6)7/h1-4,7,11,15H,5-6,8-10,12-14,16H2;3*(H,6,7).
What are the key properties of 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 669.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(furan-3-ylmethyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).