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

C32H30N2O3 — CID 46064895

IUPAC2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
SMILESCc1cccc(C2c3cc(OC(C)C(=O)Nc4ccccc4)ccc3CCN2C(=O)c2ccccc2)c1
InChIInChI=1S/C32H30N2O3/c1-22-10-9-13-26(20-22)30-29-21-28(37-23(2)31(35)33-27-14-7-4-8-15-27)17-16-24(29)18-19-34(30)32(36)25-11-5-3-6-12-25/h3-17,20-21,23,30H,18-19H2,1-2H3,(H,33,35)
InChIKeyINSWUOUDLWOTLB-UHFFFAOYSA-N
MW490.60 g/mol
LogP6.19
Rot. Bonds6

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

2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide (PubChem CID 46064895) has the molecular formula C32H30N2O3 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
PubChem CID46064895
Molecular FormulaC32H30N2O3
Molecular Weight490.60 g/mol
Exact Mass490.23
IUPAC Name2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
SMILESCc1cccc(C2c3cc(OC(C)C(=O)Nc4ccccc4)ccc3CCN2C(=O)c2ccccc2)c1
InChIInChI=1S/C32H30N2O3/c1-22-10-9-13-26(20-22)30-29-21-28(37-23(2)31(35)33-27-14-7-4-8-15-27)17-16-24(29)18-19-34(30)32(36)25-11-5-3-6-12-25/h3-17,20-21,23,30H,18-19H2,1-2H3,(H,33,35)
InChIKeyINSWUOUDLWOTLB-UHFFFAOYSA-N
XLogP6.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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-[(3-fluorophenyl)methyl]propanamide
CID 93336533
2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
CID 46067200
(2R)-2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylpropan-1-one
CID 93336538
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
CID 93335359
2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide
CID 92994395
(2R)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 98300359
2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide
CID 46064878
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylpropanamide
CID 92994544
(2R)-N-(4-fluorophenyl)-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93291991

Frequently Asked Questions

What is the IUPAC name of 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide?
The IUPAC name of 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide (CID 46064895) is 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide.
What is the SMILES notation for 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide?
The canonical SMILES for 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide is Cc1cccc(C2c3cc(OC(C)C(=O)Nc4ccccc4)ccc3CCN2C(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide?
The InChIKey is INSWUOUDLWOTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O3/c1-22-10-9-13-26(20-22)30-29-21-28(37-23(2)31(35)33-27-14-7-4-8-15-27)17-16-24(29)18-19-34(30)32(36)25-11-5-3-6-12-25/h3-17,20-21,23,30H,18-19H2,1-2H3,(H,33,35).
What are the key properties of 2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide?
2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide has a molecular weight of 490.60 g/mol, XLogP of 6.19, 6 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-phenylpropanamide is sourced from PubChem (CID 46064895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).