1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

C28H33N3O3 — CID 162258769

IUPAC1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESCCCC(=O)N1CCc2cc(OC)c(OCCc3cnccn3)cc2C1c1ccc(C)cc1C
InChIInChI=1S/C28H33N3O3/c1-5-6-27(32)31-13-9-21-16-25(33-4)26(34-14-10-22-18-29-11-12-30-22)17-24(21)28(31)23-8-7-19(2)15-20(23)3/h7-8,11-12,15-18,28H,5-6,9-10,13-14H2,1-4H3
InChIKeyZXSLQCLVLJAROJ-UHFFFAOYSA-N
MW459.59 g/mol
LogP5.00
Rot. Bonds8

About 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 162258769) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
PubChem CID162258769
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESCCCC(=O)N1CCc2cc(OC)c(OCCc3cnccn3)cc2C1c1ccc(C)cc1C
InChIInChI=1S/C28H33N3O3/c1-5-6-27(32)31-13-9-21-16-25(33-4)26(34-14-10-22-18-29-11-12-30-22)17-24(21)28(31)23-8-7-19(2)15-20(23)3/h7-8,11-12,15-18,28H,5-6,9-10,13-14H2,1-4H3
InChIKeyZXSLQCLVLJAROJ-UHFFFAOYSA-N
XLogP5.00
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,4-dimethylphenyl)-N-ethyl-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620496
1-[7-[2-(3-aminophenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 161309947
1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 162258771
1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(4-methoxy-3-nitrophenyl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 167615277
1-[1-(2,4-dimethylphenyl)-7-hydroxy-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 167581063
1-[7-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-pyridin-4-ylpropan-1-one
CID 157323921
1-[7-[2-(3-chloro-5-hydroxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 167640858
1-(2,4-dimethylphenyl)-6-methoxy-N-(1,2-oxazol-3-ylmethyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 142620498
1-[7-[2-(3-amino-4-methoxyphenyl)ethoxy]-1-[4-(dimethylamino)-2-methylphenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 167618541
7-[2-(2,3-dihydro-1H-inden-5-yl)ethoxy]-1-(2,4-dimethylphenyl)-6-methoxy-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155329434
1-[6-acetyl-1-(2,4-dimethylphenyl)-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 159088899
7-[2-(3-carboxyphenyl)ethoxy]-1-(2,4-dimethylphenyl)-2-[3-(1,3-oxazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;1-(2,4-dimethylphenyl)-7-[2-(3-hydroxyphenyl)ethoxy]-2-[3-(1,3-oxazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid;3-[2-[[1-(2,4-dimethylphenyl)-6-methoxy-2-[3-(1,3-oxazol-4-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-7-yl]oxy]ethyl]benzoic acid;1-(2,4-dimethylphenyl)-2-[3-(1,3-oxazol-4-yl)propanoyl]-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-6-carboxamide;1-(2,4-dimethylphenyl)-2-[3-(1,3-oxazol-4-yl)propanoyl]-7-(2-pyridin-3-ylethoxy)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 157444360

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The IUPAC name of 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 162258769) is 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.
What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The canonical SMILES for 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is CCCC(=O)N1CCc2cc(OC)c(OCCc3cnccn3)cc2C1c1ccc(C)cc1C.
What is the InChIKey of 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The InChIKey is ZXSLQCLVLJAROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-5-6-27(32)31-13-9-21-16-25(33-4)26(34-14-10-22-18-29-11-12-30-22)17-24(21)28(31)23-8-7-19(2)15-20(23)3/h7-8,11-12,15-18,28H,5-6,9-10,13-14H2,1-4H3.
What are the key properties of 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 459.59 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-(2-pyrazin-2-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 162258769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).