2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C23H28F3N5O5 — CID 155867157

IUPAC2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCC2(C1)c1cccn1-c1ncccc1N2CC(=O)N(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O3.C2HF3O2/c1-4-29-14-19(28)24-12-9-21(15-24)17-8-6-11-25(17)20-16(7-5-10-22-20)26(21)13-18(27)23(2)3;3-2(4,5)1(6)7/h5-8,10-11H,4,9,12-15H2,1-3H3;(H,6,7)
InChIKeyOCTBNCBZKXNTKK-UHFFFAOYSA-N
MW511.50 g/mol
LogP1.88
Rot. Bonds5

About 2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155867157) has the molecular formula C23H28F3N5O5 and a molecular weight of 511.50 g/mol. Its IUPAC name is 2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155867157
Molecular FormulaC23H28F3N5O5
Molecular Weight511.50 g/mol
Exact Mass511.20
IUPAC Name2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCCOCC(=O)N1CCC2(C1)c1cccn1-c1ncccc1N2CC(=O)N(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27N5O3.C2HF3O2/c1-4-29-14-19(28)24-12-9-21(15-24)17-8-6-11-25(17)20-16(7-5-10-22-20)26(21)13-18(27)23(2)3;3-2(4,5)1(6)7/h5-8,10-11H,4,9,12-15H2,1-3H3;(H,6,7)
InChIKeyOCTBNCBZKXNTKK-UHFFFAOYSA-N
XLogP1.88
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-(8-butylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)-2-ethoxyethanone;2,2,2-trifluoroacetic acid
CID 155868282
2-ethoxy-1-[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155867556
N,N-dimethyl-2-[1'-(pyridine-2-carbonyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]acetamide;2,2,2-trifluoroacetic acid
CID 171694415
2-ethoxy-1-(8-prop-2-enylspiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl)ethanone
CID 131682410
[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155867496
[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155867446
1-[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-2-phenoxyethanone
CID 131679358
[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171693295
cyclopentyl-[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867237
cyclobutyl-[8-(2-methoxyethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867287
1-[8-(3-methylbutyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 155867559
(4-fluorooxan-4-yl)-[8-(2-methylpropyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867518

Frequently Asked Questions

What is the IUPAC name of 2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 155867157) is 2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CCOCC(=O)N1CCC2(C1)c1cccn1-c1ncccc1N2CC(=O)N(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is OCTBNCBZKXNTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3.C2HF3O2/c1-4-29-14-19(28)24-12-9-21(15-24)17-8-6-11-25(17)20-16(7-5-10-22-20)26(21)13-18(27)23(2)3;3-2(4,5)1(6)7/h5-8,10-11H,4,9,12-15H2,1-3H3;(H,6,7).
What are the key properties of 2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 511.50 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1'-(2-ethoxyacetyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-8-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).