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

C18H27F3N4O4 — CID 155854642

IUPAC1-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CCC12CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-18-10-7-17-14(18)13-19-8-5-16(6-9-19)4-3-15(21)20(16)11-12-22-2;3-2(4,5)1(6)7/h7,10H,3-6,8-9,11-13H2,1-2H3;(H,6,7)
InChIKeySQHVSNKDLXSCKM-UHFFFAOYSA-N
MW420.43 g/mol
LogP1.66
Rot. Bonds5

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

1-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155854642) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155854642
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Name1-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCOCCN1C(=O)CCC12CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-18-10-7-17-14(18)13-19-8-5-16(6-9-19)4-3-15(21)20(16)11-12-22-2;3-2(4,5)1(6)7/h7,10H,3-6,8-9,11-13H2,1-2H3;(H,6,7)
InChIKeySQHVSNKDLXSCKM-UHFFFAOYSA-N
XLogP1.66
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 ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 155854642) is 1-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is COCCN1C(=O)CCC12CCN(Cc1nccn1C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is SQHVSNKDLXSCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.C2HF3O2/c1-18-10-7-17-14(18)13-19-8-5-16(6-9-19)4-3-15(21)20(16)11-12-22-2;3-2(4,5)1(6)7/h7,10H,3-6,8-9,11-13H2,1-2H3;(H,6,7).
What are the key properties of 1-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-8-[(1-methylimidazol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).