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

C29H32N2O3 — CID 46064878

IUPAC2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide
SMILESCc1cccc(C2c3cc(OCC(=O)NCC(C)C)ccc3CCN2C(=O)c2ccccc2)c1
InChIInChI=1S/C29H32N2O3/c1-20(2)18-30-27(32)19-34-25-13-12-22-14-15-31(29(33)23-9-5-4-6-10-23)28(26(22)17-25)24-11-7-8-21(3)16-24/h4-13,16-17,20,28H,14-15,18-19H2,1-3H3,(H,30,32)
InChIKeyBKGQALOMVHNPEQ-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.93
Rot. Bonds7

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

2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide (PubChem CID 46064878) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide
PubChem CID46064878
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide
SMILESCc1cccc(C2c3cc(OCC(=O)NCC(C)C)ccc3CCN2C(=O)c2ccccc2)c1
InChIInChI=1S/C29H32N2O3/c1-20(2)18-30-27(32)19-34-25-13-12-22-14-15-31(29(33)23-9-5-4-6-10-23)28(26(22)17-25)24-11-7-8-21(3)16-24/h4-13,16-17,20,28H,14-15,18-19H2,1-3H3,(H,30,32)
InChIKeyBKGQALOMVHNPEQ-UHFFFAOYSA-N
XLogP4.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide
CID 92994395
2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 92994401
2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 92994403
N-(2-methylpropyl)-2-[[(1R)-1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93333975
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)propanamide
CID 93336889
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92994448
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 92994464
2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
CID 46064895
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]propanamide
CID 93336533
N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 42860651
2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 46058522
(2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one
CID 93336538

Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide (CID 46064878) is 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide is Cc1cccc(C2c3cc(OCC(=O)NCC(C)C)ccc3CCN2C(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide?
The InChIKey is BKGQALOMVHNPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-20(2)18-30-27(32)19-34-25-13-12-22-14-15-31(29(33)23-9-5-4-6-10-23)28(26(22)17-25)24-11-7-8-21(3)16-24/h4-13,16-17,20,28H,14-15,18-19H2,1-3H3,(H,30,32).
What are the key properties of 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide?
2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide has a molecular weight of 456.59 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 46064878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).