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

C28H32F9N3O8 — CID 155849939

IUPAC9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCC3(CC2)CN(Cc2cccnc2)CCO3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N3O2.3C2HF3O2/c1-26-21-6-4-19(5-7-21)16-24-11-8-22(9-12-24)18-25(13-14-27-22)17-20-3-2-10-23-15-20;3*3-2(4,5)1(6)7/h2-7,10,15H,8-9,11-14,16-18H2,1H3;3*(H,6,7)
InChIKeyCETOUUWWWHSHRB-UHFFFAOYSA-N
MW709.56 g/mol
LogP4.86
Rot. Bonds5

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

9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155849939) has the molecular formula C28H32F9N3O8 and a molecular weight of 709.56 g/mol. Its IUPAC name is 9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
PubChem CID155849939
Molecular FormulaC28H32F9N3O8
Molecular Weight709.56 g/mol
Exact Mass709.20
IUPAC Name9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCC3(CC2)CN(Cc2cccnc2)CCO3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H29N3O2.3C2HF3O2/c1-26-21-6-4-19(5-7-21)16-24-11-8-22(9-12-24)18-25(13-14-27-22)17-20-3-2-10-23-15-20;3*3-2(4,5)1(6)7/h2-7,10,15H,8-9,11-14,16-18H2,1H3;3*(H,6,7)
InChIKeyCETOUUWWWHSHRB-UHFFFAOYSA-N
XLogP4.86
TPSA149.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.56
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155845530
9-[(5-methylfuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 171696831
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-(oxan-4-ylmethyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155841188
3-(4-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 155847974
(4-methoxyphenyl)-[11-(pyridin-3-ylmethyl)-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl]methanone;2,2,2-trifluoroacetic acid
CID 171694052
1'-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine];tris(2,2,2-trifluoroacetic acid)
CID 171696011
(3S,5S)-7-(pyridin-3-ylmethyl)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 171695613
3-(3-methoxyphenyl)-1'-(pyridin-3-ylmethyl)spiro[5,8-dihydroimidazo[2,1-c][1,4]oxazine-6,3'-pyrrolidine];bis(2,2,2-trifluoroacetic acid)
CID 155843580
3-propan-2-yl-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155842690
(5R,9R)-2-[(4-methoxyphenyl)methyl]-N-pyrimidin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155829624
(6S)-8-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492001

Frequently Asked Questions

What is the IUPAC name of 9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) (CID 155849939) is 9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) is COc1ccc(CN2CCC3(CC2)CN(Cc2cccnc2)CCO3)cc1.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 9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is CETOUUWWWHSHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.3C2HF3O2/c1-26-21-6-4-19(5-7-21)16-24-11-8-22(9-12-24)18-25(13-14-27-22)17-20-3-2-10-23-15-20;3*3-2(4,5)1(6)7/h2-7,10,15H,8-9,11-14,16-18H2,1H3;3*(H,6,7).
What are the key properties of 9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)?
9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 709.56 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).