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

C22H27F3N4O5 — CID 155867556

IUPAC2-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
SMILESCCOCC(=O)N1CCC2(C1)c1cccn1-c1ncccc1N2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O3.C2HF3O2/c1-3-27-14-18(25)22-11-8-20(15-22)17-7-5-10-23(17)19-16(6-4-9-21-19)24(20)12-13-26-2;3-2(4,5)1(6)7/h4-7,9-10H,3,8,11-15H2,1-2H3;(H,6,7)
InChIKeyDDMWPMUCDVPLLC-UHFFFAOYSA-N
MW484.48 g/mol
LogP2.44
Rot. Bonds6

About 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

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 (PubChem CID 155867556) has the molecular formula C22H27F3N4O5 and a molecular weight of 484.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID155867556
Molecular FormulaC22H27F3N4O5
Molecular Weight484.48 g/mol
Exact Mass484.19
IUPAC Name2-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
SMILESCCOCC(=O)N1CCC2(C1)c1cccn1-c1ncccc1N2CCOC.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O3.C2HF3O2/c1-3-27-14-18(25)22-11-8-20(15-22)17-7-5-10-23(17)19-16(6-4-9-21-19)24(20)12-13-26-2;3-2(4,5)1(6)7/h4-7,9-10H,3,8,11-15H2,1-2H3;(H,6,7)
InChIKeyDDMWPMUCDVPLLC-UHFFFAOYSA-N
XLogP2.44
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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-[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
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-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
[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
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
[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]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155867503
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
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
[8-(2-fluoroethyl)spiro[2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,3'-pyrrolidine]-1'-yl]-(3-methoxyphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155866937
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOCC(=O)N1CCC2(C1)c1cccn1-c1ncccc1N2CCOC.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is DDMWPMUCDVPLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.C2HF3O2/c1-3-27-14-18(25)22-11-8-20(15-22)17-7-5-10-23(17)19-16(6-4-9-21-19)24(20)12-13-26-2;3-2(4,5)1(6)7/h4-7,9-10H,3,8,11-15H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 484.48 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155867556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).