N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid

C21H35F3N6O4 — CID 154887941

IUPACN-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCNC(=O)N1CCC2(CC1)N=C(N1CCN(C)CC1)NC2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H34N6O2.C2HF3O2/c1-3-4-5-6-9-20-18(27)25-10-7-19(8-11-25)16(26)21-17(22-19)24-14-12-23(2)13-15-24;3-2(4,5)1(6)7/h3-15H2,1-2H3,(H,20,27)(H,21,22,26);(H,6,7)
InChIKeyRMGGXNHKFZOCJM-UHFFFAOYSA-N
MW492.54 g/mol
LogP1.48
Rot. Bonds5

About N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid

N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154887941) has the molecular formula C21H35F3N6O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154887941
Molecular FormulaC21H35F3N6O4
Molecular Weight492.54 g/mol
Exact Mass492.27
IUPAC NameN-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCCCNC(=O)N1CCC2(CC1)N=C(N1CCN(C)CC1)NC2=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H34N6O2.C2HF3O2/c1-3-4-5-6-9-20-18(27)25-10-7-19(8-11-25)16(26)21-17(22-19)24-14-12-23(2)13-15-24;3-2(4,5)1(6)7/h3-15H2,1-2H3,(H,20,27)(H,21,22,26);(H,6,7)
InChIKeyRMGGXNHKFZOCJM-UHFFFAOYSA-N
XLogP1.48
TPSA117.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-(4-Butylpiperidin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid
CID 66818560
N-hexyl-2-(4-methyl-1-piperazinyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide trifluoroacetate
CID 46990956

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid (CID 154887941) is N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid is CCCCCCNC(=O)N1CCC2(CC1)N=C(N1CCN(C)CC1)NC2=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RMGGXNHKFZOCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6O2.C2HF3O2/c1-3-4-5-6-9-20-18(27)25-10-7-19(8-11-25)16(26)21-17(22-19)24-14-12-23(2)13-15-24;3-2(4,5)1(6)7/h3-15H2,1-2H3,(H,20,27)(H,21,22,26);(H,6,7).
What are the key properties of N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid?
N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.54 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154887941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).