4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)

C24H31F9N4O8 — CID 155869508

IUPAC4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCN(C)C2(CCN(Cc3ccncc3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.3C2HF3O2/c1-20-11-12-22(13-14-24-2)17(23)18(20)5-9-21(10-6-18)15-16-3-7-19-8-4-16;3*3-2(4,5)1(6)7/h3-4,7-8H,5-6,9-15H2,1-2H3;3*(H,6,7)
InChIKeyJYOYFERUZZEQTF-UHFFFAOYSA-N
MW674.51 g/mol
LogP2.74
Rot. Bonds5

About 4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)

4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155869508) has the molecular formula C24H31F9N4O8 and a molecular weight of 674.51 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
PubChem CID155869508
Molecular FormulaC24H31F9N4O8
Molecular Weight674.51 g/mol
Exact Mass674.20
IUPAC Name4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCN(C)C2(CCN(Cc3ccncc3)CC2)C1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H28N4O2.3C2HF3O2/c1-20-11-12-22(13-14-24-2)17(23)18(20)5-9-21(10-6-18)15-16-3-7-19-8-4-16;3*3-2(4,5)1(6)7/h3-4,7-8H,5-6,9-15H2,1-2H3;3*(H,6,7)
InChIKeyJYOYFERUZZEQTF-UHFFFAOYSA-N
XLogP2.74
TPSA160.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.51
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-ethyl-9-[(4-fluorophenyl)methyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155837858
9-[(4-fluorophenyl)methyl]-1-methyl-4-prop-2-enyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155833830
4-(methoxymethyl)-8-(pyridin-4-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155831843
4-(2-hydroxyethyl)-1-methyl-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118746304
4-(2-hydroxyethyl)-1-methyl-9-(pyridin-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 171686146
2-(2-methoxyethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 98894775
1-methyl-4-(pyridin-4-ylmethyl)-9-(thiophen-3-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97373388
2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.6]undecan-1-one;2,2,2-trifluoroacetic acid
CID 155831325
4-ethyl-9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825272
2-(2-methoxyethyl)-9-(pyridine-4-carbonyl)-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155855059
2-(2-methoxyethyl)-9-[(3-methyl-2-pyridinyl)methyl]-2,9-diazaspiro[5.5]undecan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155853901
1-methyl-4-(pyridin-4-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398782

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid) (CID 155869508) is 4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid) is COCCN1CCN(C)C2(CCN(Cc3ccncc3)CC2)C1=O.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 4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is JYOYFERUZZEQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.3C2HF3O2/c1-20-11-12-22(13-14-24-2)17(23)18(20)5-9-21(10-6-18)15-16-3-7-19-8-4-16;3*3-2(4,5)1(6)7/h3-4,7-8H,5-6,9-15H2,1-2H3;3*(H,6,7).
What are the key properties of 4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)?
4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 674.51 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).