5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

C18H21F3N4O3 — CID 154888490

IUPAC5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2noc(C3CCCN4CCCC[C@H]34)n2)ccn1
InChIInChI=1S/C16H20N4O.C2HF3O2/c1-2-10-20-11-3-4-13(14(20)5-1)16-18-15(19-21-16)12-6-8-17-9-7-12;3-2(4,5)1(6)7/h6-9,13-14H,1-5,10-11H2;(H,6,7)/t13?,14-;/m1./s1
InChIKeyCVRDFINDDUQZPK-BAGZVPGASA-N
MW398.39 g/mol
LogP3.50
Rot. Bonds2

About 5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid

5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (PubChem CID 154888490) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is 5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
PubChem CID154888490
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2noc(C3CCCN4CCCC[C@H]34)n2)ccn1
InChIInChI=1S/C16H20N4O.C2HF3O2/c1-2-10-20-11-3-4-13(14(20)5-1)16-18-15(19-21-16)12-6-8-17-9-7-12;3-2(4,5)1(6)7/h6-9,13-14H,1-5,10-11H2;(H,6,7)/t13?,14-;/m1./s1
InChIKeyCVRDFINDDUQZPK-BAGZVPGASA-N
XLogP3.50
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 117073543
2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 117073493
5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)
CID 117074418
(2S)-2-amino-3-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 117073497
6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150079
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 75465493
[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 91888691
[(1R,2S)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 100659445
pyrazin-2-yl-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 53192003
5-(1-cyclohexylazetidin-3-yl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 128791883
3-pyridin-4-yl-5-[(2S,3S)-3-(trifluoromethyl)-2-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazole
CID 128883018
5-[1-(cyclopropylmethyl)piperidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 53191879

Frequently Asked Questions

What is the IUPAC name of 5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid (CID 154888490) is 5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2noc(C3CCCN4CCCC[C@H]34)n2)ccn1.
What is the InChIKey of 5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
The InChIKey is CVRDFINDDUQZPK-BAGZVPGASA-N. The full InChI is InChI=1S/C16H20N4O.C2HF3O2/c1-2-10-20-11-3-4-13(14(20)5-1)16-18-15(19-21-16)12-6-8-17-9-7-12;3-2(4,5)1(6)7/h6-9,13-14H,1-5,10-11H2;(H,6,7)/t13?,14-;/m1./s1.
What are the key properties of 5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid?
5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid has a molecular weight of 398.39 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).