3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

C25H26F9N3O7 — CID 118747056

IUPAC3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;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.c1cncc(CN2CCC3(CC2)CC(c2cccnc2)CO3)c1
InChIInChI=1S/C19H23N3O.3C2HF3O2/c1-3-16(12-20-7-1)14-22-9-5-19(6-10-22)11-18(15-23-19)17-4-2-8-21-13-17;3*3-2(4,5)1(6)7/h1-4,7-8,12-13,18H,5-6,9-11,14-15H2;3*(H,6,7)
InChIKeyZNMQADWNUSIMJY-UHFFFAOYSA-N
MW651.48 g/mol
LogP4.92
Rot. Bonds3

About 3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)

3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747056) has the molecular formula C25H26F9N3O7 and a molecular weight of 651.48 g/mol. Its IUPAC name is 3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
PubChem CID118747056
Molecular FormulaC25H26F9N3O7
Molecular Weight651.48 g/mol
Exact Mass651.16
IUPAC Name3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;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.c1cncc(CN2CCC3(CC2)CC(c2cccnc2)CO3)c1
InChIInChI=1S/C19H23N3O.3C2HF3O2/c1-3-16(12-20-7-1)14-22-9-5-19(6-10-22)11-18(15-23-19)17-4-2-8-21-13-17;3*3-2(4,5)1(6)7/h1-4,7-8,12-13,18H,5-6,9-11,14-15H2;3*(H,6,7)
InChIKeyZNMQADWNUSIMJY-UHFFFAOYSA-N
XLogP4.92
TPSA150.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.48
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) (CID 118747056) is 3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;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.c1cncc(CN2CCC3(CC2)CC(c2cccnc2)CO3)c1.
What is the InChIKey of 3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is ZNMQADWNUSIMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O.3C2HF3O2/c1-3-16(12-20-7-1)14-22-9-5-19(6-10-22)11-18(15-23-19)17-4-2-8-21-13-17;3*3-2(4,5)1(6)7/h1-4,7-8,12-13,18H,5-6,9-11,14-15H2;3*(H,6,7).
What are the key properties of 3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)?
3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 651.48 g/mol, XLogP of 4.92, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-3-yl-8-(pyridin-3-ylmethyl)-1-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).