1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one

C21H31NO4 — CID 3603493

IUPAC1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
SMILESCCCC(=O)N1CCC2(O)CCCCC2C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C21H31NO4/c1-3-7-19(24)22-13-12-21(25)11-6-5-8-16(21)20(22)15-9-10-17(23)18(14-15)26-4-2/h9-10,14,16,20,23,25H,3-8,11-13H2,1-2H3
InChIKeyFVAYPAIBKHGQRN-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.79
Rot. Bonds5

About 1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one

1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one (PubChem CID 3603493) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
PubChem CID3603493
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
SMILESCCCC(=O)N1CCC2(O)CCCCC2C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C21H31NO4/c1-3-7-19(24)22-13-12-21(25)11-6-5-8-16(21)20(22)15-9-10-17(23)18(14-15)26-4-2/h9-10,14,16,20,23,25H,3-8,11-13H2,1-2H3
InChIKeyFVAYPAIBKHGQRN-UHFFFAOYSA-N
XLogP3.79
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19614605
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
1-[(1S,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 908134
1-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
CID 5132170
1-(3-ethoxy-4-hydroxyphenyl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 3532455
[(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
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
(1R,4aS,8aS)-1-(3-ethoxy-4-hydroxyphenyl)-2,3,4,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ium-4a-ol
CID 7087749
2-[(1R,4aR,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
CID 7001195
1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 7088136
[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
CID 5133333
ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 7177214

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one?
The IUPAC name of 1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one (CID 3603493) is 1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one.
What is the SMILES notation for 1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one?
The canonical SMILES for 1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one is CCCC(=O)N1CCC2(O)CCCCC2C1c1ccc(O)c(OCC)c1.
What is the InChIKey of 1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one?
The InChIKey is FVAYPAIBKHGQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-3-7-19(24)22-13-12-21(25)11-6-5-8-16(21)20(22)15-9-10-17(23)18(14-15)26-4-2/h9-10,14,16,20,23,25H,3-8,11-13H2,1-2H3.
What are the key properties of 1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one?
1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one has a molecular weight of 361.48 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 3603493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).