2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C22H25NO6 — CID 24681035

IUPAC2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)COc1ccc(C(C)=O)cc1OC)CC2
InChIInChI=1S/C22H25NO6/c1-14(24)15-5-6-18(19(9-15)26-2)29-13-22(25)23-8-7-16-10-20(27-3)21(28-4)11-17(16)12-23/h5-6,9-11H,7-8,12-13H2,1-4H3
InChIKeyNVMYHECUIBFFIG-UHFFFAOYSA-N
MW399.44 g/mol
LogP2.88
Rot. Bonds7

About 2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 24681035) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID24681035
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)COc1ccc(C(C)=O)cc1OC)CC2
InChIInChI=1S/C22H25NO6/c1-14(24)15-5-6-18(19(9-15)26-2)29-13-22(25)23-8-7-16-10-20(27-3)21(28-4)11-17(16)12-23/h5-6,9-11H,7-8,12-13H2,1-4H3
InChIKeyNVMYHECUIBFFIG-UHFFFAOYSA-N
XLogP2.88
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone with MolForge

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 2471343
methyl 3-bromo-4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 24651305
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]phenyl]acetamide
CID 24605928
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,5-trimethylphenoxy)ethanone
CID 51323220
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-naphthalen-2-yloxyethanone
CID 24682063
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26532467
5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-methylpyran-4-one
CID 71753419
[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 3,4-difluorobenzoate
CID 9490767
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(3-ethoxy-4-methoxyphenyl)methanone
CID 38409242
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropanenitrile
CID 4890644
2-(3-chloro-4-fluorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 9229503

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 24681035) is 2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)COc1ccc(C(C)=O)cc1OC)CC2.
What is the InChIKey of 2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is NVMYHECUIBFFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-14(24)15-5-6-18(19(9-15)26-2)29-13-22(25)23-8-7-16-10-20(27-3)21(28-4)11-17(16)12-23/h5-6,9-11H,7-8,12-13H2,1-4H3.
What are the key properties of 2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 399.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetyl-2-methoxyphenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 24681035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).