2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C17H25F3N4O3 — CID 155835217

IUPAC2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CCN(Cc3nccn3C)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-3-19-10-6-15(14(19)20)4-8-18(9-5-15)12-13-16-7-11-17(13)2;3-2(4,5)1(6)7/h7,11H,3-6,8-10,12H2,1-2H3;(H,6,7)
InChIKeyIHMYFYILDBXTJX-UHFFFAOYSA-N
MW390.41 g/mol
LogP1.89
Rot. Bonds3

About 2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155835217) has the molecular formula C17H25F3N4O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155835217
Molecular FormulaC17H25F3N4O3
Molecular Weight390.41 g/mol
Exact Mass390.19
IUPAC Name2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCC2(CCN(Cc3nccn3C)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N4O.C2HF3O2/c1-3-19-10-6-15(14(19)20)4-8-18(9-5-15)12-13-16-7-11-17(13)2;3-2(4,5)1(6)7/h7,11H,3-6,8-10,12H2,1-2H3;(H,6,7)
InChIKeyIHMYFYILDBXTJX-UHFFFAOYSA-N
XLogP1.89
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155835217) is 2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is CCN1CCC2(CCN(Cc3nccn3C)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is IHMYFYILDBXTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O.C2HF3O2/c1-3-19-10-6-15(14(19)20)4-8-18(9-5-15)12-13-16-7-11-17(13)2;3-2(4,5)1(6)7/h7,11H,3-6,8-10,12H2,1-2H3;(H,6,7).
What are the key properties of 2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 390.41 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).