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

C28H30F12N4O9 — CID 155828555

IUPAC4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(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.O=C(O)C(F)(F)F.c1ccc(CN2CCOC3(CCN(Cc4ccncc4)CC3)C2)nc1
InChIInChI=1S/C20H26N4O.4C2HF3O2/c1-2-8-22-19(3-1)16-24-13-14-25-20(17-24)6-11-23(12-7-20)15-18-4-9-21-10-5-18;4*3-2(4,5)1(6)7/h1-5,8-10H,6-7,11-17H2;4*(H,6,7)
InChIKeyJDCJZDCBQYHCSN-UHFFFAOYSA-N
MW794.54 g/mol
LogP4.88
Rot. Bonds4

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

4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 155828555) has the molecular formula C28H30F12N4O9 and a molecular weight of 794.54 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID155828555
Molecular FormulaC28H30F12N4O9
Molecular Weight794.54 g/mol
Exact Mass794.18
IUPAC Name4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(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.O=C(O)C(F)(F)F.c1ccc(CN2CCOC3(CCN(Cc4ccncc4)CC3)C2)nc1
InChIInChI=1S/C20H26N4O.4C2HF3O2/c1-2-8-22-19(3-1)16-24-13-14-25-20(17-24)6-11-23(12-7-20)15-18-4-9-21-10-5-18;4*3-2(4,5)1(6)7/h1-5,8-10H,6-7,11-17H2;4*(H,6,7)
InChIKeyJDCJZDCBQYHCSN-UHFFFAOYSA-N
XLogP4.88
TPSA190.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500794.54
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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)-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155863295
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-[(4-methoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155824898
3-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)
CID 155847164
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
2-[8-(pyridin-2-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 155836746
4-pyridin-3-yl-9-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 171696964
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-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid) (CID 155828555) is 4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(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.O=C(O)C(F)(F)F.c1ccc(CN2CCOC3(CCN(Cc4ccncc4)CC3)C2)nc1.
What is the InChIKey of 4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is JDCJZDCBQYHCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.4C2HF3O2/c1-2-8-22-19(3-1)16-24-13-14-25-20(17-24)6-11-23(12-7-20)15-18-4-9-21-10-5-18;4*3-2(4,5)1(6)7/h1-5,8-10H,6-7,11-17H2;4*(H,6,7).
What are the key properties of 4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid)?
4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 794.54 g/mol, XLogP of 4.88, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethyl)-9-(pyridin-4-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155828555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).