(2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide

C32H38N2O3 — CID 93291474

About (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide

(2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide (PubChem CID 93291474) has the molecular formula C32H38N2O3 and a molecular weight of 498.67 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide
• PubChem CID: 93291474
• Molecular Formula: C32H38N2O3
• Molecular Weight: 498.67 g/mol
• Exact Mass: 498.29
• IUPAC Name: (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide
• SMILES: CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)CC(C)C)CC2)C(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C32H38N2O3/c1-6-29(32(36)33-26-9-7-8-23(5)19-26)37-27-15-14-24-16-17-34(30(35)18-21(2)3)31(28(24)20-27)25-12-10-22(4)11-13-25/h7-15,19-21,29,31H,6,16-18H2,1-5H3,(H,33,36)/t29-,31-/m0/s1
• InChIKey: MAOVWMOEYBLMLD-SMCANUKXSA-N
• XLogP: 6.62
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.67
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide (CID 93291474) is (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide.

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

The canonical SMILES for (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide is CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(C)cc1)N(C(=O)CC(C)C)CC2)C(=O)Nc1cccc(C)c1.

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

The InChIKey is MAOVWMOEYBLMLD-SMCANUKXSA-N. The full InChI is InChI=1S/C32H38N2O3/c1-6-29(32(36)33-26-9-7-8-23(5)19-26)37-27-15-14-24-16-17-34(30(35)18-21(2)3)31(28(24)20-27)25-12-10-22(4)11-13-25/h7-15,19-21,29,31H,6,16-18H2,1-5H3,(H,33,36)/t29-,31-/m0/s1.

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

(2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide has a molecular weight of 498.67 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide is sourced from PubChem (CID 93291474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).