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

C32H30N2O3 — CID 92994395

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

2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide (PubChem CID 92994395) has the molecular formula C32H30N2O3 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide
• PubChem CID: 92994395
• Molecular Formula: C32H30N2O3
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.23
• IUPAC Name: 2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide
• SMILES: Cc1cccc(NC(=O)COc2ccc3c(c2)[C@@H](c2cccc(C)c2)N(C(=O)c2ccccc2)CC3)c1
• InChI: InChI=1S/C32H30N2O3/c1-22-8-6-12-26(18-22)31-29-20-28(37-21-30(35)33-27-13-7-9-23(2)19-27)15-14-24(29)16-17-34(31)32(36)25-10-4-3-5-11-25/h3-15,18-20,31H,16-17,21H2,1-2H3,(H,33,35)/t31-/m1/s1
• InChIKey: DCUFCWCWSYLBHV-WJOKGBTCSA-N
• XLogP: 6.11
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide?

The IUPAC name of 2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide (CID 92994395) is 2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide.

What is the SMILES notation for 2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide?

The canonical SMILES for 2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc3c(c2)[C@@H](c2cccc(C)c2)N(C(=O)c2ccccc2)CC3)c1.

What is the InChIKey of 2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide?

The InChIKey is DCUFCWCWSYLBHV-WJOKGBTCSA-N. The full InChI is InChI=1S/C32H30N2O3/c1-22-8-6-12-26(18-22)31-29-20-28(37-21-30(35)33-27-13-7-9-23(2)19-27)15-14-24(29)16-17-34(31)32(36)25-10-4-3-5-11-25/h3-15,18-20,31H,16-17,21H2,1-2H3,(H,33,35)/t31-/m1/s1.

What are the key properties of 2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide?

2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide has a molecular weight of 490.60 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 92994395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).