2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide

C26H34N2O3 — CID 46058123

IUPAC2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
SMILESCC(C)N(C)C(=O)COc1ccc2c(c1)C(c1ccccc1)N(C(=O)C(C)(C)C)CC2
InChIInChI=1S/C26H34N2O3/c1-18(2)27(6)23(29)17-31-21-13-12-19-14-15-28(25(30)26(3,4)5)24(22(19)16-21)20-10-8-7-9-11-20/h7-13,16,18,24H,14-15,17H2,1-6H3
InChIKeyXCYWNCIXRKLXSU-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.45
Rot. Bonds5

About 2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide

2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide (PubChem CID 46058123) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
PubChem CID46058123
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
SMILESCC(C)N(C)C(=O)COc1ccc2c(c1)C(c1ccccc1)N(C(=O)C(C)(C)C)CC2
InChIInChI=1S/C26H34N2O3/c1-18(2)27(6)23(29)17-31-21-13-12-19-14-15-28(25(30)26(3,4)5)24(22(19)16-21)20-10-8-7-9-11-20/h7-13,16,18,24H,14-15,17H2,1-6H3
InChIKeyXCYWNCIXRKLXSU-UHFFFAOYSA-N
XLogP4.45
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide
CID 46058419
2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 42860370
2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 42860548
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 46058356
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 42860424
N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93334985
5-[[(1R)-2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide
CID 93337879
ethyl 7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 110289304
N-(2-methylpropyl)-2-[[(1R)-1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93333975
5-[[(1R)-2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide
CID 93336950
N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 46059294
2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N,N-diethylpropanamide
CID 42860483

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide (CID 46058123) is 2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide is CC(C)N(C)C(=O)COc1ccc2c(c1)C(c1ccccc1)N(C(=O)C(C)(C)C)CC2.
What is the InChIKey of 2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide?
The InChIKey is XCYWNCIXRKLXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-18(2)27(6)23(29)17-31-21-13-12-19-14-15-28(25(30)26(3,4)5)24(22(19)16-21)20-10-8-7-9-11-20/h7-13,16,18,24H,14-15,17H2,1-6H3.
What are the key properties of 2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide?
2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide has a molecular weight of 422.57 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide is sourced from PubChem (CID 46058123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).