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

C21H28N2O2 — CID 56669262

IUPAC4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(2-ethoxyphenyl)-1,3-oxazole
SMILESCCOc1ccccc1-c1nc(CN2CC[C@@H]3CCCC[C@@H]3C2)co1
InChIInChI=1S/C21H28N2O2/c1-2-24-20-10-6-5-9-19(20)21-22-18(15-25-21)14-23-12-11-16-7-3-4-8-17(16)13-23/h5-6,9-10,15-17H,2-4,7-8,11-14H2,1H3/t16-,17+/m0/s1
InChIKeyCHJANLZECXLXLT-DLBZAZTESA-N
MW340.47 g/mol
LogP4.75
Rot. Bonds5

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

4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(2-ethoxyphenyl)-1,3-oxazole (PubChem CID 56669262) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(2-ethoxyphenyl)-1,3-oxazole.

Molecular Properties

Compound Name4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(2-ethoxyphenyl)-1,3-oxazole
PubChem CID56669262
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(2-ethoxyphenyl)-1,3-oxazole
SMILESCCOc1ccccc1-c1nc(CN2CC[C@@H]3CCCC[C@@H]3C2)co1
InChIInChI=1S/C21H28N2O2/c1-2-24-20-10-6-5-9-19(20)21-22-18(15-25-21)14-23-12-11-16-7-3-4-8-17(16)13-23/h5-6,9-10,15-17H,2-4,7-8,11-14H2,1H3/t16-,17+/m0/s1
InChIKeyCHJANLZECXLXLT-DLBZAZTESA-N
XLogP4.75
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[[(2R,6S)-2,6-dimethylpiperidin-1-yl]methyl]-2-(2-ethoxyphenyl)-1,3-oxazole
CID 56672883
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
1-[2-(2-ethoxyphenyl)-1,3-oxazol-4-yl]-N-methylmethanamine
CID 65288753
N-[[2-(2-ethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methylpropan-2-amine
CID 65288493
N-[[2-(2-ethoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-methylaniline
CID 56661731
4-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-2-phenyl-1,3-oxazole
CID 74235764
2-(2-ethoxyphenyl)-5-methyl-4-[[3-[(2S)-2-methylpiperidin-1-yl]azetidin-1-yl]methyl]-1,3-oxazole
CID 95204232
N-[[2-(2-ethoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-methylbutan-1-amine
CID 56672763
N-[[2-(2-ethoxyphenyl)-1,3-oxazol-4-yl]methyl]-2-methoxyethanamine
CID 65288161
N-[[2-(2-ethoxyphenyl)-1,3-oxazol-4-yl]methyl]-N-prop-2-enylprop-2-en-1-amine
CID 56658620
4-[(4-ethylpiperazin-1-yl)methyl]-2-(2-methylphenyl)-1,3-oxazole
CID 56675974
N-[[2-(2-ethoxyphenyl)-1,3-oxazol-4-yl]methyl]-4-methoxy-N-methylaniline
CID 56672823

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-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-1,3-oxazole (CID 56669262) is 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-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-(2-ethoxyphenyl)-1,3-oxazole is CCOc1ccccc1-c1nc(CN2CC[C@@H]3CCCC[C@@H]3C2)co1.
What is the InChIKey of 4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(2-ethoxyphenyl)-1,3-oxazole?
The InChIKey is CHJANLZECXLXLT-DLBZAZTESA-N. The full InChI is InChI=1S/C21H28N2O2/c1-2-24-20-10-6-5-9-19(20)21-22-18(15-25-21)14-23-12-11-16-7-3-4-8-17(16)13-23/h5-6,9-10,15-17H,2-4,7-8,11-14H2,1H3/t16-,17+/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-(2-ethoxyphenyl)-1,3-oxazole?
4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-2-(2-ethoxyphenyl)-1,3-oxazole has a molecular weight of 340.47 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-(2-ethoxyphenyl)-1,3-oxazole is sourced from PubChem (CID 56669262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).