[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone

C21H26N2O2 — CID 71085864

IUPAC[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC[C@H](c3ccccc3)[C@H]3CCCC[C@H]32)c(C)o1
InChIInChI=1S/C21H26N2O2/c1-14-20(22-15(2)25-14)21(24)23-13-12-17(16-8-4-3-5-9-16)18-10-6-7-11-19(18)23/h3-5,8-9,17-19H,6-7,10-13H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyLQJPXKSHELZWOI-GUDVDZBRSA-N
MW338.45 g/mol
LogP4.48
Rot. Bonds2

About [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone

[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone (PubChem CID 71085864) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
PubChem CID71085864
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CC[C@H](c3ccccc3)[C@H]3CCCC[C@H]32)c(C)o1
InChIInChI=1S/C21H26N2O2/c1-14-20(22-15(2)25-14)21(24)23-13-12-17(16-8-4-3-5-9-16)18-10-6-7-11-19(18)23/h3-5,8-9,17-19H,6-7,10-13H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyLQJPXKSHELZWOI-GUDVDZBRSA-N
XLogP4.48
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone with MolForge

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Related Compounds

[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-isoquinolin-1-ylmethanone
CID 71085951
[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-imidazo[2,1-b][1,3]thiazol-6-ylmethanone
CID 71085990
[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-quinolin-8-ylmethanone
CID 71085948
[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanone
CID 71086118
imidazo[1,5-a]pyrimidin-6-yl-(4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 143724923
(8-fluoroimidazo[1,5-a]pyridin-3-yl)-(4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 143724921
[(4S,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[(3R)-morpholin-3-yl]methanone
CID 143724846
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanone
CID 94487085
[(4S,4aR,8aR)-4-hydroxy-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-phenylmethanone
CID 5338329
(2R,3R)-2-methyl-1-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122114886
(2S)-1-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365014
[(2S)-2-cyclohexylpyrrolidin-1-yl]-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methanone
CID 52535097

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
The IUPAC name of [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone (CID 71085864) is [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone.
What is the SMILES notation for [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
The canonical SMILES for [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone is Cc1nc(C(=O)N2CC[C@H](c3ccccc3)[C@H]3CCCC[C@H]32)c(C)o1.
What is the InChIKey of [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
The InChIKey is LQJPXKSHELZWOI-GUDVDZBRSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-14-20(22-15(2)25-14)21(24)23-13-12-17(16-8-4-3-5-9-16)18-10-6-7-11-19(18)23/h3-5,8-9,17-19H,6-7,10-13H2,1-2H3/t17-,18-,19-/m1/s1.
What are the key properties of [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone?
[(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone has a molecular weight of 338.45 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,8aR)-4-phenyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2,5-dimethyl-1,3-oxazol-4-yl)methanone is sourced from PubChem (CID 71085864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).