N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide

C28H30N2O3 — CID 46059294

IUPACN-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
SMILESCc1ccc(NC(=O)COc2ccc3c(c2)C(c2ccccc2)N(C(=O)C(C)C)CC3)cc1
InChIInChI=1S/C28H30N2O3/c1-19(2)28(32)30-16-15-21-11-14-24(17-25(21)27(30)22-7-5-4-6-8-22)33-18-26(31)29-23-12-9-20(3)10-13-23/h4-14,17,19,27H,15-16,18H2,1-3H3,(H,29,31)
InChIKeyUFFCDFQXHYSOAG-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.14
Rot. Bonds6

About N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide

N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide (PubChem CID 46059294) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
PubChem CID46059294
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC NameN-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
SMILESCc1ccc(NC(=O)COc2ccc3c(c2)C(c2ccccc2)N(C(=O)C(C)C)CC3)cc1
InChIInChI=1S/C28H30N2O3/c1-19(2)28(32)30-16-15-21-11-14-24(17-25(21)27(30)22-7-5-4-6-8-22)33-18-26(31)29-23-12-9-20(3)10-13-23/h4-14,17,19,27H,15-16,18H2,1-3H3,(H,29,31)
InChIKeyUFFCDFQXHYSOAG-UHFFFAOYSA-N
XLogP5.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide
CID 93291509
N-(4-fluorophenyl)-2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 42859761
(2R)-N-(4-fluorophenyl)-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93291991
2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide
CID 92994395
N-benzyl-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 46057538
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 46057689
N-(4-fluorophenyl)-2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 46057781
N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 42866825
2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-fluorophenyl)acetamide
CID 46068716
N-(2-methylpropyl)-2-[[(1R)-1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93333975
2-[[(1R)-2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-chlorophenyl)acetamide
CID 93334780
(2S)-N-cyclopropyl-2-[[(1S)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334546

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide (CID 46059294) is N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide is Cc1ccc(NC(=O)COc2ccc3c(c2)C(c2ccccc2)N(C(=O)C(C)C)CC3)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?
The InChIKey is UFFCDFQXHYSOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-19(2)28(32)30-16-15-21-11-14-24(17-25(21)27(30)22-7-5-4-6-8-22)33-18-26(31)29-23-12-9-20(3)10-13-23/h4-14,17,19,27H,15-16,18H2,1-3H3,(H,29,31).
What are the key properties of N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide?
N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide has a molecular weight of 442.56 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide is sourced from PubChem (CID 46059294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).