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

C26H32N2O4 — CID 93334895

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

2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 93334895) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 93334895
• Molecular Formula: C26H32N2O4
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.24
• IUPAC Name: 2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: CCC(=O)N1CCc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2[C@H]1c1ccc(C)cc1
• InChI: InChI=1S/C26H32N2O4/c1-3-25(30)28-13-12-19-10-11-21(32-17-24(29)27-16-22-5-4-14-31-22)15-23(19)26(28)20-8-6-18(2)7-9-20/h6-11,15,22,26H,3-5,12-14,16-17H2,1-2H3,(H,27,29)/t22-,26-/m1/s1
• InChIKey: ZGKQKQMIWCQJSY-ATIYNZHBSA-N
• XLogP: 3.55
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 93334895) is 2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for 2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is CCC(=O)N1CCc2ccc(OCC(=O)NC[C@H]3CCCO3)cc2[C@H]1c1ccc(C)cc1.

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

The InChIKey is ZGKQKQMIWCQJSY-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-3-25(30)28-13-12-19-10-11-21(32-17-24(29)27-16-22-5-4-14-31-22)15-23(19)26(28)20-8-6-18(2)7-9-20/h6-11,15,22,26H,3-5,12-14,16-17H2,1-2H3,(H,27,29)/t22-,26-/m1/s1.

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

2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 436.55 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 93334895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).