8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

C18H27F3N4O4 — CID 118742613

IUPAC8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CC1)CC(Nc1ccc(C)nn1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-13-3-4-15(19-18-13)17-14-11-16(22-12-14)5-7-20(8-6-16)9-10-21-2;3-2(4,5)1(6)7/h3-4,14H,5-12H2,1-2H3,(H,17,19);(H,6,7)
InChIKeyVDPKLSKBQJFECU-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.10
Rot. Bonds5

About 8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid

8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 118742613) has the molecular formula C18H27F3N4O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
PubChem CID118742613
Molecular FormulaC18H27F3N4O4
Molecular Weight420.43 g/mol
Exact Mass420.20
IUPAC Name8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCC2(CC1)CC(Nc1ccc(C)nn1)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N4O2.C2HF3O2/c1-13-3-4-15(19-18-13)17-14-11-16(22-12-14)5-7-20(8-6-16)9-10-21-2;3-2(4,5)1(6)7/h3-4,14H,5-12H2,1-2H3,(H,17,19);(H,6,7)
InChIKeyVDPKLSKBQJFECU-UHFFFAOYSA-N
XLogP2.10
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid (CID 118742613) is 8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is COCCN1CCC2(CC1)CC(Nc1ccc(C)nn1)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is VDPKLSKBQJFECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2.C2HF3O2/c1-13-3-4-15(19-18-13)17-14-11-16(22-12-14)5-7-20(8-6-16)9-10-21-2;3-2(4,5)1(6)7/h3-4,14H,5-12H2,1-2H3,(H,17,19);(H,6,7).
What are the key properties of 8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid?
8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 420.43 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxyethyl)-N-(6-methylpyridazin-3-yl)-1-oxa-8-azaspiro[4.5]decan-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).