11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C21H32F6N4O6 — CID 155845634

IUPAC11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCOCC2(CCCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O2.2C2HF3O2/c1-19-11-16(10-18-19)12-21-5-3-4-17(14-21)13-20(6-8-22-2)7-9-23-15-17;2*3-2(4,5)1(6)7/h10-11H,3-9,12-15H2,1-2H3;2*(H,6,7)
InChIKeyFVILSENBUYRGLS-UHFFFAOYSA-N
MW550.50 g/mol
LogP2.25
Rot. Bonds5

About 11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845634) has the molecular formula C21H32F6N4O6 and a molecular weight of 550.50 g/mol. Its IUPAC name is 11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155845634
Molecular FormulaC21H32F6N4O6
Molecular Weight550.50 g/mol
Exact Mass550.22
IUPAC Name11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
SMILESCOCCN1CCOCC2(CCCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O2.2C2HF3O2/c1-19-11-16(10-18-19)12-21-5-3-4-17(14-21)13-20(6-8-22-2)7-9-23-15-17;2*3-2(4,5)1(6)7/h10-11H,3-9,12-15H2,1-2H3;2*(H,6,7)
InChIKeyFVILSENBUYRGLS-UHFFFAOYSA-N
XLogP2.25
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155845634) is 11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is COCCN1CCOCC2(CCCN(Cc3cnn(C)c3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FVILSENBUYRGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2.2C2HF3O2/c1-19-11-16(10-18-19)12-21-5-3-4-17(14-21)13-20(6-8-22-2)7-9-23-15-17;2*3-2(4,5)1(6)7/h10-11H,3-9,12-15H2,1-2H3;2*(H,6,7).
What are the key properties of 11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?
11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 550.50 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxyethyl)-2-[(1-methylpyrazol-4-yl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).