[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone

C21H25NO3S — CID 7613683

IUPAC[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2cccs2)cc1
InChIInChI=1S/C21H25NO3S/c1-25-16-9-7-15(8-10-16)19-17-5-2-3-11-21(17,24)12-13-22(19)20(23)18-6-4-14-26-18/h4,6-10,14,17,19,24H,2-3,5,11-13H2,1H3/t17-,19-,21-/m0/s1
InChIKeyJOVMGMZFXVTCIX-CUWPLCDZSA-N
MW371.50 g/mol
LogP4.27
Rot. Bonds3

About [(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone

[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone (PubChem CID 7613683) has the molecular formula C21H25NO3S and a molecular weight of 371.50 g/mol. Its IUPAC name is [(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
PubChem CID7613683
Molecular FormulaC21H25NO3S
Molecular Weight371.50 g/mol
Exact Mass371.16
IUPAC Name[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
SMILESCOc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2cccs2)cc1
InChIInChI=1S/C21H25NO3S/c1-25-16-9-7-15(8-10-16)19-17-5-2-3-11-21(17,24)12-13-22(19)20(23)18-6-4-14-26-18/h4,6-10,14,17,19,24H,2-3,5,11-13H2,1H3/t17-,19-,21-/m0/s1
InChIKeyJOVMGMZFXVTCIX-CUWPLCDZSA-N
XLogP4.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
CID 11875023
(E)-1-[(1R)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 127254171
[(1S,4aS,8aS)-4a-chloro-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
CID 6551618
[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone
CID 28873824
2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile
CID 7537881
1-[(1S,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 5338445
[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 3844893
[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2-methoxyphenyl)methanone
CID 51422361
[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2-methoxyphenyl)methanone
CID 6568864
(E)-1-[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 29020577
1-[4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 3449763
N-(4-methoxyphenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 78844859

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone (CID 7613683) is [(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone is COc1ccc([C@H]2[C@@H]3CCCC[C@]3(O)CCN2C(=O)c2cccs2)cc1.
What is the InChIKey of [(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone?
The InChIKey is JOVMGMZFXVTCIX-CUWPLCDZSA-N. The full InChI is InChI=1S/C21H25NO3S/c1-25-16-9-7-15(8-10-16)19-17-5-2-3-11-21(17,24)12-13-22(19)20(23)18-6-4-14-26-18/h4,6-10,14,17,19,24H,2-3,5,11-13H2,1H3/t17-,19-,21-/m0/s1.
What are the key properties of [(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone?
[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone has a molecular weight of 371.50 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 7613683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).