1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone

C22H23NO5 — CID 86912129

IUPAC1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone
SMILESCOc1ccc(OC)c2c1CN(C(=O)Cc1coc3cc(C)ccc13)CC2O
InChIInChI=1S/C22H23NO5/c1-13-4-5-15-14(12-28-20(15)8-13)9-21(25)23-10-16-18(26-2)6-7-19(27-3)22(16)17(24)11-23/h4-8,12,17,24H,9-11H2,1-3H3
InChIKeyKJVHNFHLWZHNSJ-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.38
Rot. Bonds4

About 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone

1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone (PubChem CID 86912129) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone
PubChem CID86912129
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone
SMILESCOc1ccc(OC)c2c1CN(C(=O)Cc1coc3cc(C)ccc13)CC2O
InChIInChI=1S/C22H23NO5/c1-13-4-5-15-14(12-28-20(15)8-13)9-21(25)23-10-16-18(26-2)6-7-19(27-3)22(16)17(24)11-23/h4-8,12,17,24H,9-11H2,1-3H3
InChIKeyKJVHNFHLWZHNSJ-UHFFFAOYSA-N
XLogP3.38
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 112797586
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119694098
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119694097
3-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 119273694
4-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 120559396
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyrrolidin-2-ylethanone
CID 119694138
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 79403824
2-amino-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylpentan-1-one
CID 119694134
5,8-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 110881932
2-(6-methyl-1-benzofuran-3-yl)-1-(2-pyridin-4-ylmorpholin-4-yl)ethanone
CID 155983415
(2,6-dimethoxyphenyl) 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 4816242
methyl 5-[2-(6-methyl-1-benzofuran-3-yl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50957815

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone?
The IUPAC name of 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone (CID 86912129) is 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone.
What is the SMILES notation for 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone?
The canonical SMILES for 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone is COc1ccc(OC)c2c1CN(C(=O)Cc1coc3cc(C)ccc13)CC2O.
What is the InChIKey of 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone?
The InChIKey is KJVHNFHLWZHNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-13-4-5-15-14(12-28-20(15)8-13)9-21(25)23-10-16-18(26-2)6-7-19(27-3)22(16)17(24)11-23/h4-8,12,17,24H,9-11H2,1-3H3.
What are the key properties of 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone?
1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone has a molecular weight of 381.43 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(6-methyl-1-benzofuran-3-yl)ethanone is sourced from PubChem (CID 86912129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).