[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

C23H23F3N4O4S — CID 155867496

IUPAC[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
SMILESCOCCN1c2cccnc2-n2cccc2C12CCN(C(=O)c1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O2S.C2HF3O2/c1-27-13-12-25-16-5-2-9-22-19(16)24-10-3-7-18(24)21(25)8-11-23(15-21)20(26)17-6-4-14-28-17;3-2(4,5)1(6)7/h2-7,9-10,14H,8,11-13,15H2,1H3;(H,6,7)
InChIKeyRMACNMZWPDXCCZ-UHFFFAOYSA-N
MW508.52 g/mol
LogP3.77
Rot. Bonds4

About [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

[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 (PubChem CID 155867496) has the molecular formula C23H23F3N4O4S and a molecular weight of 508.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155867496
Molecular FormulaC23H23F3N4O4S
Molecular Weight508.52 g/mol
Exact Mass508.14
IUPAC Name[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
SMILESCOCCN1c2cccnc2-n2cccc2C12CCN(C(=O)c1cccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O2S.C2HF3O2/c1-27-13-12-25-16-5-2-9-22-19(16)24-10-3-7-18(24)21(25)8-11-23(15-21)20(26)17-6-4-14-28-17;3-2(4,5)1(6)7/h2-7,9-10,14H,8,11-13,15H2,1H3;(H,6,7)
InChIKeyRMACNMZWPDXCCZ-UHFFFAOYSA-N
XLogP3.77
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

[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]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155867503
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
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
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-(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-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
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
[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
2,3-dihydro-1-benzofuran-5-yl-[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
CID 131679331
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COCCN1c2cccnc2-n2cccc2C12CCN(C(=O)c1cccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is RMACNMZWPDXCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S.C2HF3O2/c1-27-13-12-25-16-5-2-9-22-19(16)24-10-3-7-18(24)21(25)8-11-23(15-21)20(26)17-6-4-14-28-17;3-2(4,5)1(6)7/h2-7,9-10,14H,8,11-13,15H2,1H3;(H,6,7).
What are the key properties of [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?
[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 has a molecular weight of 508.52 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155867496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).