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

C19H26F3N5O3 — CID 155857765

IUPAC9-propan-2-yl-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)C)C(=O)C12CCN(c1cnccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O.C2HF3O2/c1-4-8-21-10-11-22(14(2)3)16(23)17(21)5-9-20(13-17)15-12-18-6-7-19-15;3-2(4,5)1(6)7/h4,6-7,12,14H,1,5,8-11,13H2,2-3H3;(H,6,7)
InChIKeyDZDWYEYASGZUFO-UHFFFAOYSA-N
MW429.44 g/mol
LogP1.80
Rot. Bonds4

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

9-propan-2-yl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid (PubChem CID 155857765) has the molecular formula C19H26F3N5O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 9-propan-2-yl-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-propan-2-yl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid
PubChem CID155857765
Molecular FormulaC19H26F3N5O3
Molecular Weight429.44 g/mol
Exact Mass429.20
IUPAC Name9-propan-2-yl-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)C)C(=O)C12CCN(c1cnccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N5O.C2HF3O2/c1-4-8-21-10-11-22(14(2)3)16(23)17(21)5-9-20(13-17)15-12-18-6-7-19-15;3-2(4,5)1(6)7/h4,6-7,12,14H,1,5,8-11,13H2,2-3H3;(H,6,7)
InChIKeyDZDWYEYASGZUFO-UHFFFAOYSA-N
XLogP1.80
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-propan-2-yl-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-propan-2-yl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid (CID 155857765) is 9-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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)C)C(=O)C12CCN(c1cnccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-propan-2-yl-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 DZDWYEYASGZUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.C2HF3O2/c1-4-8-21-10-11-22(14(2)3)16(23)17(21)5-9-20(13-17)15-12-18-6-7-19-15;3-2(4,5)1(6)7/h4,6-7,12,14H,1,5,8-11,13H2,2-3H3;(H,6,7).
What are the key properties of 9-propan-2-yl-6-prop-2-enyl-2-pyrazin-2-yl-2,6,9-triazaspiro[4.5]decan-10-one;2,2,2-trifluoroacetic acid?
9-propan-2-yl-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 429.44 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-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 155857765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).