4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole

C20H26N2O — CID 56662511

IUPAC4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(CN3CC[C@@H]4CCCC[C@@H]4C3)co2)cc1
InChIInChI=1S/C20H26N2O/c1-15-6-8-17(9-7-15)20-21-19(14-23-20)13-22-11-10-16-4-2-3-5-18(16)12-22/h6-9,14,16,18H,2-5,10-13H2,1H3/t16-,18+/m0/s1
InChIKeyPERGDLGDAAXTAD-FUHWJXTLSA-N
MW310.44 g/mol
LogP4.66
Rot. Bonds3

About 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole

4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole (PubChem CID 56662511) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole
PubChem CID56662511
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole
SMILESCc1ccc(-c2nc(CN3CC[C@@H]4CCCC[C@@H]4C3)co2)cc1
InChIInChI=1S/C20H26N2O/c1-15-6-8-17(9-7-15)20-21-19(14-23-20)13-22-11-10-16-4-2-3-5-18(16)12-22/h6-9,14,16,18H,2-5,10-13H2,1H3/t16-,18+/m0/s1
InChIKeyPERGDLGDAAXTAD-FUHWJXTLSA-N
XLogP4.66
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole 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

1-[1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 119925586
1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]azetidin-3-ol
CID 55169599
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(2-ethoxyphenyl)-1,3-oxazole
CID 56669262
1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-3-methylpiperidin-4-ol
CID 114681165
N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441581
4-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-2-phenyl-1,3-oxazole
CID 74235764
4-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-ol
CID 80703344
[(2S)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-2-yl]methanol
CID 79028438
1-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl]-N-methylpiperidin-3-amine
CID 62547236
(3S)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119933954
1-[1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-2-yl]ethanamine;hydrochloride
CID 119911451
(3S,4R)-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120761019

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole?
The IUPAC name of 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole (CID 56662511) is 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole.
What is the SMILES notation for 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole?
The canonical SMILES for 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole is Cc1ccc(-c2nc(CN3CC[C@@H]4CCCC[C@@H]4C3)co2)cc1.
What is the InChIKey of 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole?
The InChIKey is PERGDLGDAAXTAD-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H26N2O/c1-15-6-8-17(9-7-15)20-21-19(14-23-20)13-22-11-10-16-4-2-3-5-18(16)12-22/h6-9,14,16,18H,2-5,10-13H2,1H3/t16-,18+/m0/s1.
What are the key properties of 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole?
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole has a molecular weight of 310.44 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(4-methylphenyl)-1,3-oxazole is sourced from PubChem (CID 56662511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).