[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C19H27F3N4O4 — CID 155844094

IUPAC[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCCN1CCCC12CCN(C(=O)c1cnccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-23-13-3-10-21-9-2-4-17(21)5-11-20(12-6-17)16(22)15-14-18-7-8-19-15;3-2(4,5)1(6)7/h7-8,14H,2-6,9-13H2,1H3;(H,6,7)
InChIKeyKRVSURQEVSBLPJ-UHFFFAOYSA-N
MW432.44 g/mol
LogP2.22
Rot. Bonds5

About [1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155844094) has the molecular formula C19H27F3N4O4 and a molecular weight of 432.44 g/mol. Its IUPAC name is [1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155844094
Molecular FormulaC19H27F3N4O4
Molecular Weight432.44 g/mol
Exact Mass432.20
IUPAC Name[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCOCCCN1CCCC12CCN(C(=O)c1cnccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N4O2.C2HF3O2/c1-23-13-3-10-21-9-2-4-17(21)5-11-20(12-6-17)16(22)15-14-18-7-8-19-15;3-2(4,5)1(6)7/h7-8,14H,2-6,9-13H2,1H3;(H,6,7)
InChIKeyKRVSURQEVSBLPJ-UHFFFAOYSA-N
XLogP2.22
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155844094) is [1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is COCCCN1CCCC12CCN(C(=O)c1cnccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of [1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KRVSURQEVSBLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2.C2HF3O2/c1-23-13-3-10-21-9-2-4-17(21)5-11-20(12-6-17)16(22)15-14-18-7-8-19-15;3-2(4,5)1(6)7/h7-8,14H,2-6,9-13H2,1H3;(H,6,7).
What are the key properties of [1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 432.44 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxypropyl)-1,8-diazaspiro[4.5]decan-8-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).