9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid

C17H22F3N5O3 — CID 155857632

IUPAC9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCN(C)C(=O)C12CCN(c1cnccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O.C2HF3O2/c1-3-7-20-10-9-18(2)14(21)15(20)4-8-19(12-15)13-11-16-5-6-17-13;3-2(4,5)1(6)7/h3,5-6,11H,1,4,7-10,12H2,2H3;(H,6,7)
InChIKeyMGSVTOGKGOIQLM-UHFFFAOYSA-N
MW401.39 g/mol
LogP1.02
Rot. Bonds3

About 9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid

9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid (PubChem CID 155857632) has the molecular formula C17H22F3N5O3 and a molecular weight of 401.39 g/mol. Its IUPAC name is 9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid
PubChem CID155857632
Molecular FormulaC17H22F3N5O3
Molecular Weight401.39 g/mol
Exact Mass401.17
IUPAC Name9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid
SMILESC=CCN1CCN(C)C(=O)C12CCN(c1cnccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O.C2HF3O2/c1-3-7-20-10-9-18(2)14(21)15(20)4-8-19(12-15)13-11-16-5-6-17-13;3-2(4,5)1(6)7/h3,5-6,11H,1,4,7-10,12H2,2H3;(H,6,7)
InChIKeyMGSVTOGKGOIQLM-UHFFFAOYSA-N
XLogP1.02
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 131657301
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Frequently Asked Questions

What is the IUPAC name of 9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid (CID 155857632) is 9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid is C=CCN1CCN(C)C(=O)C12CCN(c1cnccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?
The InChIKey is MGSVTOGKGOIQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O.C2HF3O2/c1-3-7-20-10-9-18(2)14(21)15(20)4-8-19(12-15)13-11-16-5-6-17-13;3-2(4,5)1(6)7/h3,5-6,11H,1,4,7-10,12H2,2H3;(H,6,7).
What are the key properties of 9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?
9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid has a molecular weight of 401.39 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).