2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

C18H27F3N4O4 — CID 155854331

IUPAC2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CCCN(Cc3nccn3C)C2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-18-9-6-17-14(18)12-19-7-3-4-16(13-19)5-8-20(15(16)21)10-11-22-2;3-2(4,5)1(6)7/h6,9H,3-5,7-8,10-13H2,1-2H3;(H,6,7)
InChIKeyVETITZSVUQHIIN-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.51
Rot. Bonds5

About 2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid

2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155854331) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155854331
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Name2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CCCN(Cc3nccn3C)C2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-18-9-6-17-14(18)12-19-7-3-4-16(13-19)5-8-20(15(16)21)10-11-22-2;3-2(4,5)1(6)7/h6,9H,3-5,7-8,10-13H2,1-2H3;(H,6,7)
InChIKeyVETITZSVUQHIIN-UHFFFAOYSA-N
XLogP1.51
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid (CID 155854331) is 2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is COCCN1CCC2(CCCN(Cc3nccn3C)C2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is VETITZSVUQHIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.C2HF3O2/c1-18-9-6-17-14(18)12-19-7-3-4-16(13-19)5-8-20(15(16)21)10-11-22-2;3-2(4,5)1(6)7/h6,9H,3-5,7-8,10-13H2,1-2H3;(H,6,7).
What are the key properties of 2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid?
2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-9-[(1-methylimidazol-2-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).