1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]propan-2-one

C28H37Cl2NO3Si — CID 123936546

About 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]propan-2-one

1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]propan-2-one (PubChem CID 123936546) has the molecular formula C28H37Cl2NO3Si and a molecular weight of 534.60 g/mol. Its IUPAC name is 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]propan-2-one
• PubChem CID: 123936546
• Molecular Formula: C28H37Cl2NO3Si
• Molecular Weight: 534.60 g/mol
• Exact Mass: 533.19
• IUPAC Name: 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]propan-2-one
• SMILES: CC(=O)Cc1cccc2c1C[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C
• InChI: InChI=1S/C28H37Cl2NO3Si/c1-18(32)14-20-10-8-11-22-19(2)31(27(33)16-24-25(29)12-9-13-26(24)30)21(15-23(20)22)17-34-35(6,7)28(3,4)5/h8-13,19,21H,14-17H2,1-7H3/t19-,21+/m0/s1
• InChIKey: UYEZXLYPHUIQBZ-PZJWPPBQSA-N
• XLogP: 7.20
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]propan-2-one?

The IUPAC name of 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]propan-2-one (CID 123936546) is 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]propan-2-one.

What is the SMILES notation for 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]propan-2-one?

The canonical SMILES for 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]propan-2-one is CC(=O)Cc1cccc2c1C[C@H](CO[Si](C)(C)C(C)(C)C)N(C(=O)Cc1c(Cl)cccc1Cl)[C@H]2C.

What is the InChIKey of 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]propan-2-one?

The InChIKey is UYEZXLYPHUIQBZ-PZJWPPBQSA-N. The full InChI is InChI=1S/C28H37Cl2NO3Si/c1-18(32)14-20-10-8-11-22-19(2)31(27(33)16-24-25(29)12-9-13-26(24)30)21(15-23(20)22)17-34-35(6,7)28(3,4)5/h8-13,19,21H,14-17H2,1-7H3/t19-,21+/m0/s1.

What are the key properties of 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]propan-2-one?

1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]propan-2-one has a molecular weight of 534.60 g/mol, XLogP of 7.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[2-(2,6-dichlorophenyl)acetyl]-1-methyl-3,4-dihydro-1H-isoquinolin-5-yl]propan-2-one is sourced from PubChem (CID 123936546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).