1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone

C20H27NO2 — CID 20812161

IUPAC1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone
SMILESCC(=O)c1ccc(CC2CCC3CNC(C(C)=O)CC3C2)cc1
InChIInChI=1S/C20H27NO2/c1-13(22)17-6-3-15(4-7-17)9-16-5-8-18-12-21-20(14(2)23)11-19(18)10-16/h3-4,6-7,16,18-21H,5,8-12H2,1-2H3
InChIKeyGVRLVOQJLSRELH-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.42
Rot. Bonds4

About 1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone

1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone (PubChem CID 20812161) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone
PubChem CID20812161
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone
SMILESCC(=O)c1ccc(CC2CCC3CNC(C(C)=O)CC3C2)cc1
InChIInChI=1S/C20H27NO2/c1-13(22)17-6-3-15(4-7-17)9-16-5-8-18-12-21-20(14(2)23)11-19(18)10-16/h3-4,6-7,16,18-21H,5,8-12H2,1-2H3
InChIKeyGVRLVOQJLSRELH-UHFFFAOYSA-N
XLogP3.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone?
The IUPAC name of 1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone (CID 20812161) is 1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone is CC(=O)c1ccc(CC2CCC3CNC(C(C)=O)CC3C2)cc1.
What is the InChIKey of 1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone?
The InChIKey is GVRLVOQJLSRELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-13(22)17-6-3-15(4-7-17)9-16-5-8-18-12-21-20(14(2)23)11-19(18)10-16/h3-4,6-7,16,18-21H,5,8-12H2,1-2H3.
What are the key properties of 1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone?
1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone has a molecular weight of 313.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-acetylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-3-yl]ethanone is sourced from PubChem (CID 20812161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).