1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one

C27H36BrCl2NO2Si — CID 175075013

About 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one

1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one (PubChem CID 175075013) has the molecular formula C27H36BrCl2NO2Si and a molecular weight of 585.49 g/mol. Its IUPAC name is 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one.

Molecular Properties

• Compound Name: 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one
• PubChem CID: 175075013
• Molecular Formula: C27H36BrCl2NO2Si
• Molecular Weight: 585.49 g/mol
• Exact Mass: 583.11
• IUPAC Name: 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one
• SMILES: C[C@H]1c2cccc(Br)c2C[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)CCC(Cl)c1ccccc1Cl
• InChI: InChI=1S/C27H36BrCl2NO2Si/c1-18-20-11-9-12-23(28)22(20)16-19(17-33-34(5,6)27(2,3)4)31(18)26(32)15-14-25(30)21-10-7-8-13-24(21)29/h7-13,18-19,25H,14-17H2,1-6H3/t18-,19+,25?/m0/s1
• InChIKey: WHVKHAAWLQJDJP-HPLQXTBUSA-N
• XLogP: 8.70
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.49
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one?

The IUPAC name of 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one (CID 175075013) is 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one.

What is the SMILES notation for 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one?

The canonical SMILES for 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one is C[C@H]1c2cccc(Br)c2C[C@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)CCC(Cl)c1ccccc1Cl.

What is the InChIKey of 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one?

The InChIKey is WHVKHAAWLQJDJP-HPLQXTBUSA-N. The full InChI is InChI=1S/C27H36BrCl2NO2Si/c1-18-20-11-9-12-23(28)22(20)16-19(17-33-34(5,6)27(2,3)4)31(18)26(32)15-14-25(30)21-10-7-8-13-24(21)29/h7-13,18-19,25H,14-17H2,1-6H3/t18-,19+,25?/m0/s1.

What are the key properties of 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one?

1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one has a molecular weight of 585.49 g/mol, XLogP of 8.70, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3R)-5-bromo-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-chloro-4-(2-chlorophenyl)butan-1-one is sourced from PubChem (CID 175075013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).