4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one

C21H25NO5 — CID 13184641

IUPAC4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one
SMILESCOc1ccc(CC2C(=O)N(C)Cc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C21H25NO5/c1-22-12-14-10-19(26-4)20(27-5)11-15(14)16(21(22)23)8-13-6-7-17(24-2)18(9-13)25-3/h6-7,9-11,16H,8,12H2,1-5H3
InChIKeyADXVMHGCAUPDPV-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.02
Rot. Bonds6

About 4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one

4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one (PubChem CID 13184641) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one
PubChem CID13184641
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one
SMILESCOc1ccc(CC2C(=O)N(C)Cc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C21H25NO5/c1-22-12-14-10-19(26-4)20(27-5)11-15(14)16(21(22)23)8-13-6-7-17(24-2)18(9-13)25-3/h6-7,9-11,16H,8,12H2,1-5H3
InChIKeyADXVMHGCAUPDPV-UHFFFAOYSA-N
XLogP3.02
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole
CID 89298283
2,5-bis[(3,4-dimethoxyphenyl)methyl]cyclopentan-1-amine;hydrochloride
CID 90679135
2-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrolidine
CID 23452506
5-[(3,4-dimethoxyphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10334619
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-2-[(1S)-2-hydroxy-1-phenylethyl]-6,7-dimethoxy-1,4-dihydroisoquinolin-3-one
CID 10552604
3-[(1R,3R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]propanoic acid;hydroiodide
CID 173079607
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778
6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one
CID 13029673
2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
(3R,4R)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroxypyrrolidine-2,5-dione
CID 10870149
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
CID 171394806

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one (CID 13184641) is 4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one is COc1ccc(CC2C(=O)N(C)Cc3cc(OC)c(OC)cc32)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one?
The InChIKey is ADXVMHGCAUPDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-22-12-14-10-19(26-4)20(27-5)11-15(14)16(21(22)23)8-13-6-7-17(24-2)18(9-13)25-3/h6-7,9-11,16H,8,12H2,1-5H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one?
4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one has a molecular weight of 371.43 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 13184641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).