(2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide

C30H37N3O2 — CID 92984884

About (2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide

(2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (PubChem CID 92984884) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is (2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
• PubChem CID: 92984884
• Molecular Formula: C30H37N3O2
• Molecular Weight: 471.65 g/mol
• Exact Mass: 471.29
• IUPAC Name: (2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
• SMILES: Cc1cccc(CN2CCc3ccc(O[C@@H](C)C(=O)NCCN(C)C)cc3[C@H]2c2ccccc2)c1
• InChI: InChI=1S/C30H37N3O2/c1-22-9-8-10-24(19-22)21-33-17-15-25-13-14-27(35-23(2)30(34)31-16-18-32(3)4)20-28(25)29(33)26-11-6-5-7-12-26/h5-14,19-20,23,29H,15-18,21H2,1-4H3,(H,31,34)/t23-,29+/m0/s1
• InChIKey: FYLCSTMLYBVCCG-MUAVYFROSA-N
• XLogP: 4.59
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.65
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?

The IUPAC name of (2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide (CID 92984884) is (2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide.

What is the SMILES notation for (2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?

The canonical SMILES for (2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide is Cc1cccc(CN2CCc3ccc(O[C@@H](C)C(=O)NCCN(C)C)cc3[C@H]2c2ccccc2)c1.

What is the InChIKey of (2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?

The InChIKey is FYLCSTMLYBVCCG-MUAVYFROSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-22-9-8-10-24(19-22)21-33-17-15-25-13-14-27(35-23(2)30(34)31-16-18-32(3)4)20-28(25)29(33)26-11-6-5-7-12-26/h5-14,19-20,23,29H,15-18,21H2,1-4H3,(H,31,34)/t23-,29+/m0/s1.

What are the key properties of (2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide?

(2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide has a molecular weight of 471.65 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide is sourced from PubChem (CID 92984884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).