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

C31H36N2O3 — CID 93336889

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

(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)propanamide (PubChem CID 93336889) has the molecular formula C31H36N2O3 and a molecular weight of 484.64 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)propanamide
• PubChem CID: 93336889
• Molecular Formula: C31H36N2O3
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.27
• IUPAC Name: (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)propanamide
• SMILES: Cc1cccc([C@H]2c3cc(O[C@@H](C)C(=O)NCCC(C)C)ccc3CCN2C(=O)c2ccccc2)c1
• InChI: InChI=1S/C31H36N2O3/c1-21(2)15-17-32-30(34)23(4)36-27-14-13-24-16-18-33(31(35)25-10-6-5-7-11-25)29(28(24)20-27)26-12-8-9-22(3)19-26/h5-14,19-21,23,29H,15-18H2,1-4H3,(H,32,34)/t23-,29-/m0/s1
• InChIKey: FISRBFNUFSARJF-IADCTJSHSA-N
• XLogP: 5.71
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)propanamide (CID 93336889) is (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)propanamide.

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

The canonical SMILES for (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)propanamide is Cc1cccc([C@H]2c3cc(O[C@@H](C)C(=O)NCCC(C)C)ccc3CCN2C(=O)c2ccccc2)c1.

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

The InChIKey is FISRBFNUFSARJF-IADCTJSHSA-N. The full InChI is InChI=1S/C31H36N2O3/c1-21(2)15-17-32-30(34)23(4)36-27-14-13-24-16-18-33(31(35)25-10-6-5-7-11-25)29(28(24)20-27)26-12-8-9-22(3)19-26/h5-14,19-21,23,29H,15-18H2,1-4H3,(H,32,34)/t23-,29-/m0/s1.

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

(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)propanamide has a molecular weight of 484.64 g/mol, XLogP of 5.71, 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-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 93336889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).