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

C29H32N2O3 — CID 92994464

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

(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide (PubChem CID 92994464) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
• PubChem CID: 92994464
• Molecular Formula: C29H32N2O3
• Molecular Weight: 456.59 g/mol
• Exact Mass: 456.24
• IUPAC Name: (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
• SMILES: CCCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)c1ccccc1)CC2
• InChI: InChI=1S/C29H32N2O3/c1-4-16-30-28(32)21(3)34-25-14-13-22-15-17-31(29(33)23-10-6-5-7-11-23)27(26(22)19-25)24-12-8-9-20(2)18-24/h5-14,18-19,21,27H,4,15-17H2,1-3H3,(H,30,32)/t21-,27-/m0/s1
• InChIKey: BAEXJRCHDHWFGV-IDISGSTGSA-N
• XLogP: 5.08
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.59
LogP ≤ 5	5.08
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-propylpropanamide?

The IUPAC name of (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide (CID 92994464) is (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide.

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

The canonical SMILES for (2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide is CCCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(=O)c1ccccc1)CC2.

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

The InChIKey is BAEXJRCHDHWFGV-IDISGSTGSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-4-16-30-28(32)21(3)34-25-14-13-22-15-17-31(29(33)23-10-6-5-7-11-23)27(26(22)19-25)24-12-8-9-20(2)18-24/h5-14,18-19,21,27H,4,15-17H2,1-3H3,(H,30,32)/t21-,27-/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-propylpropanamide?

(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide has a molecular weight of 456.59 g/mol, XLogP of 5.08, 7 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-propylpropanamide is sourced from PubChem (CID 92994464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).