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

C28H31N3O3S — CID 46058210

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

2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethyl-N-methyl-1,3-thiazole-4-carboxamide (PubChem CID 46058210) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethyl-N-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethyl-N-methyl-1,3-thiazole-4-carboxamide
• PubChem CID: 46058210
• Molecular Formula: C28H31N3O3S
• Molecular Weight: 489.64 g/mol
• Exact Mass: 489.21
• IUPAC Name: 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethyl-N-methyl-1,3-thiazole-4-carboxamide
• SMILES: CCN(C)C(=O)c1csc(COc2ccc3c(c2)C(c2ccc(C)cc2)N(C(=O)C2CC2)CC3)n1
• InChI: InChI=1S/C28H31N3O3S/c1-4-30(3)28(33)24-17-35-25(29-24)16-34-22-12-11-19-13-14-31(27(32)21-9-10-21)26(23(19)15-22)20-7-5-18(2)6-8-20/h5-8,11-12,15,17,21,26H,4,9-10,13-14,16H2,1-3H3
• InChIKey: QAWTZYDBAUDKKS-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethyl-N-methyl-1,3-thiazole-4-carboxamide (CID 46058210) is 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethyl-N-methyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethyl-N-methyl-1,3-thiazole-4-carboxamide is CCN(C)C(=O)c1csc(COc2ccc3c(c2)C(c2ccc(C)cc2)N(C(=O)C2CC2)CC3)n1.

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

The InChIKey is QAWTZYDBAUDKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-4-30(3)28(33)24-17-35-25(29-24)16-34-22-12-11-19-13-14-31(27(32)21-9-10-21)26(23(19)15-22)20-7-5-18(2)6-8-20/h5-8,11-12,15,17,21,26H,4,9-10,13-14,16H2,1-3H3.

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

2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethyl-N-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 489.64 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-ethyl-N-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46058210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).