[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid

C22H25F3N2O5 — CID 155831753

IUPAC[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CO[C@@]2(CCCN(C(=O)c3ccnc4ccccc34)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.C2HF3O2/c1-2-24-15-12-20(25-13-15)9-5-11-22(14-20)19(23)17-8-10-21-18-7-4-3-6-16(17)18;3-2(4,5)1(6)7/h3-4,6-8,10,15H,2,5,9,11-14H2,1H3;(H,6,7)/t15-,20-;/m0./s1
InChIKeyAGVFEEHWUDMYCF-QNNMEKCMSA-N
MW454.45 g/mol
LogP3.67
Rot. Bonds3

About [(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid

[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155831753) has the molecular formula C22H25F3N2O5 and a molecular weight of 454.45 g/mol. Its IUPAC name is [(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155831753
Molecular FormulaC22H25F3N2O5
Molecular Weight454.45 g/mol
Exact Mass454.17
IUPAC Name[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCO[C@@H]1CO[C@@]2(CCCN(C(=O)c3ccnc4ccccc34)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O3.C2HF3O2/c1-2-24-15-12-20(25-13-15)9-5-11-22(14-20)19(23)17-8-10-21-18-7-4-3-6-16(17)18;3-2(4,5)1(6)7/h3-4,6-8,10,15H,2,5,9,11-14H2,1H3;(H,6,7)/t15-,20-;/m0./s1
InChIKeyAGVFEEHWUDMYCF-QNNMEKCMSA-N
XLogP3.67
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-6-ylmethanone;2,2,2-trifluoroacetic acid
CID 155840880
(2-methylfuran-3-yl)-[(3R,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 127021945
pyridin-4-yl-[(3S,5S)-3-(pyridin-2-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155827100
[(3R,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-pyridazin-4-ylmethanone
CID 97419440
pyridin-2-yl-[(3S,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;bis(2,2,2-trifluoroacetic acid)
CID 155845724
pyridin-2-yl-[(3R,5S)-3-(pyridin-3-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 171693394
2-ethoxy-1-[(3S,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155846144
(2-fluoro-4-pyridinyl)-[(3S,5R)-3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155867340
(1-methylindazol-3-yl)-[(3R,5R)-3-phenylmethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97488853
(2-methylphenyl)-(3-pyridin-3-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl)methanone;2,2,2-trifluoroacetic acid
CID 155866870
(4-methyl-1,3-oxazol-5-yl)-[(3R,5S)-3-pyridin-2-yloxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833164
2-methoxy-1-[(3R,5S)-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decan-9-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155843197

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid (CID 155831753) is [(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid is CCO[C@@H]1CO[C@@]2(CCCN(C(=O)c3ccnc4ccccc34)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is AGVFEEHWUDMYCF-QNNMEKCMSA-N. The full InChI is InChI=1S/C20H24N2O3.C2HF3O2/c1-2-24-15-12-20(25-13-15)9-5-11-22(14-20)19(23)17-8-10-21-18-7-4-3-6-16(17)18;3-2(4,5)1(6)7/h3-4,6-8,10,15H,2,5,9,11-14H2,1H3;(H,6,7)/t15-,20-;/m0./s1.
What are the key properties of [(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid?
[(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3-ethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).