2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide

C33H33N3O4 — CID 42861308

About 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide

2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide (PubChem CID 42861308) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 42861308
• Molecular Formula: C33H33N3O4
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.25
• IUPAC Name: 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
• SMILES: Cc1cccc(CNC(=O)c2coc(COc3ccc4c(c3)C(c3cccc(C)c3)N(C(=O)C3CC3)CC4)n2)c1
• InChI: InChI=1S/C33H33N3O4/c1-21-5-3-7-23(15-21)18-34-32(37)29-19-40-30(35-29)20-39-27-12-11-24-13-14-36(33(38)25-9-10-25)31(28(24)17-27)26-8-4-6-22(2)16-26/h3-8,11-12,15-17,19,25,31H,9-10,13-14,18,20H2,1-2H3,(H,34,37)
• InChIKey: XKINZIIKYCNQLA-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide (CID 42861308) is 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide is Cc1cccc(CNC(=O)c2coc(COc3ccc4c(c3)C(c3cccc(C)c3)N(C(=O)C3CC3)CC4)n2)c1.

What is the InChIKey of 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide?

The InChIKey is XKINZIIKYCNQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-21-5-3-7-23(15-21)18-34-32(37)29-19-40-30(35-29)20-39-27-12-11-24-13-14-36(33(38)25-9-10-25)31(28(24)17-27)26-8-4-6-22(2)16-26/h3-8,11-12,15-17,19,25,31H,9-10,13-14,18,20H2,1-2H3,(H,34,37).

What are the key properties of 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide?

2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 535.64 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42861308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).