1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one

C27H32N2O6 — CID 43949117

IUPAC1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
SMILESCOc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)CCc2c(C)noc2C)cc1
InChIInChI=1S/C27H32N2O6/c1-17-22(18(2)35-28-17)10-11-27(30)29-13-12-19-14-25(32-4)26(33-5)15-23(19)24(29)16-34-21-8-6-20(31-3)7-9-21/h6-9,14-15,24H,10-13,16H2,1-5H3
InChIKeyYRNNLIGAYUELOX-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.45
Rot. Bonds9

About 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one

1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one (PubChem CID 43949117) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
PubChem CID43949117
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
SMILESCOc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)CCc2c(C)noc2C)cc1
InChIInChI=1S/C27H32N2O6/c1-17-22(18(2)35-28-17)10-11-27(30)29-13-12-19-14-25(32-4)26(33-5)15-23(19)24(29)16-34-21-8-6-20(31-3)7-9-21/h6-9,14-15,24H,10-13,16H2,1-5H3
InChIKeyYRNNLIGAYUELOX-UHFFFAOYSA-N
XLogP4.45
TPSA83.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 5106086
1-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenylethanone
CID 41048816
[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(5-methylthiophen-2-yl)methanone
CID 110223217
1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
CID 4617263
3-chloro-1-[(1S)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 7096255
[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(2-methylphenyl)methanone
CID 5155772
1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 43949183
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 125013128
[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
CID 41048830
3-chloro-1-[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 43948859
1-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 5184794
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The IUPAC name of 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one (CID 43949117) is 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The canonical SMILES for 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one is COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)CCc2c(C)noc2C)cc1.
What is the InChIKey of 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
The InChIKey is YRNNLIGAYUELOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-17-22(18(2)35-28-17)10-11-27(30)29-13-12-19-14-25(32-4)26(33-5)15-23(19)24(29)16-34-21-8-6-20(31-3)7-9-21/h6-9,14-15,24H,10-13,16H2,1-5H3.
What are the key properties of 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one?
1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one has a molecular weight of 480.56 g/mol, XLogP of 4.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one is sourced from PubChem (CID 43949117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).