[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone

C30H41NO6 — CID 5133333

IUPAC[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChIInChI=1S/C30H41NO6/c1-5-34-24-15-10-9-13-22(24)27-23-14-11-12-16-30(23,33)17-18-31(27)29(32)21-19-25(35-6-2)28(37-8-4)26(20-21)36-7-3/h9-10,13,15,19-20,23,27,33H,5-8,11-12,14,16-18H2,1-4H3
InChIKeyBIWBWLXLEJJNPK-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.79
Rot. Bonds10

About [1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone

[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone (PubChem CID 5133333) has the molecular formula C30H41NO6 and a molecular weight of 511.66 g/mol. Its IUPAC name is [1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
PubChem CID5133333
Molecular FormulaC30H41NO6
Molecular Weight511.66 g/mol
Exact Mass511.29
IUPAC Name[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
SMILESCCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)c1cc(OCC)c(OCC)c(OCC)c1
InChIInChI=1S/C30H41NO6/c1-5-34-24-15-10-9-13-22(24)27-23-14-11-12-16-30(23,33)17-18-31(27)29(32)21-19-25(35-6-2)28(37-8-4)26(20-21)36-7-3/h9-10,13,15,19-20,23,27,33H,5-8,11-12,14,16-18H2,1-4H3
InChIKeyBIWBWLXLEJJNPK-UHFFFAOYSA-N
XLogP5.79
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone with MolForge

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Related Compounds

1-[(1S,4aS,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]ethanone
CID 7088136
[(1R,4aR,8aR)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
CID 42506527
ethyl 1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 3293337
methyl (1R,4aR,8aR)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 907723
1-[(1S,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 163080039
1-[(1R,4aS,8aS)-1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 163080036
(E)-3-(1,3-benzodioxol-5-yl)-1-[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one
CID 6216706
[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 3844893
(1S,4aR,8aR)-1-(2-ethoxyphenyl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 6357852
N-[2-[4a-hydroxy-1-(2-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]benzamide
CID 4679828
1-[1-(3-ethoxy-4-hydroxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
CID 3603493
[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 3996890

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone?
The IUPAC name of [1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone (CID 5133333) is [1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone.
What is the SMILES notation for [1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone?
The canonical SMILES for [1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone is CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)c1cc(OCC)c(OCC)c(OCC)c1.
What is the InChIKey of [1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone?
The InChIKey is BIWBWLXLEJJNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO6/c1-5-34-24-15-10-9-13-22(24)27-23-14-11-12-16-30(23,33)17-18-31(27)29(32)21-19-25(35-6-2)28(37-8-4)26(20-21)36-7-3/h9-10,13,15,19-20,23,27,33H,5-8,11-12,14,16-18H2,1-4H3.
What are the key properties of [1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone?
[1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone has a molecular weight of 511.66 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone is sourced from PubChem (CID 5133333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).