8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)

C23H26F9N5O8 — CID 118747115

IUPAC8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nnc(N2CCCC3(CN(Cc4cccnc4)CCO3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.3C2HF3O2/c1-14-19-20-16(24-14)22-7-3-5-17(13-22)12-21(8-9-23-17)11-15-4-2-6-18-10-15;3*3-2(4,5)1(6)7/h2,4,6,10H,3,5,7-9,11-13H2,1H3;3*(H,6,7)
InChIKeyKBOCYRJIRWIOIO-UHFFFAOYSA-N
MW671.47 g/mol
LogP3.54
Rot. Bonds3

About 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)

8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747115) has the molecular formula C23H26F9N5O8 and a molecular weight of 671.47 g/mol. Its IUPAC name is 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747115
Molecular FormulaC23H26F9N5O8
Molecular Weight671.47 g/mol
Exact Mass671.16
IUPAC Name8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESCc1nnc(N2CCCC3(CN(Cc4cccnc4)CCO3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N5O2.3C2HF3O2/c1-14-19-20-16(24-14)22-7-3-5-17(13-22)12-21(8-9-23-17)11-15-4-2-6-18-10-15;3*3-2(4,5)1(6)7/h2,4,6,10H,3,5,7-9,11-13H2,1H3;3*(H,6,7)
InChIKeyKBOCYRJIRWIOIO-UHFFFAOYSA-N
XLogP3.54
TPSA179.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.47
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) (CID 118747115) is 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) is Cc1nnc(N2CCCC3(CN(Cc4cccnc4)CCO3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is KBOCYRJIRWIOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2.3C2HF3O2/c1-14-19-20-16(24-14)22-7-3-5-17(13-22)12-21(8-9-23-17)11-15-4-2-6-18-10-15;3*3-2(4,5)1(6)7/h2,4,6,10H,3,5,7-9,11-13H2,1H3;3*(H,6,7).
What are the key properties of 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 671.47 g/mol, XLogP of 3.54, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-methyl-1,3,4-oxadiazol-2-yl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).