3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C36H50N2O4Si — CID 58959817

About 3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 58959817) has the molecular formula C36H50N2O4Si and a molecular weight of 602.89 g/mol. Its IUPAC name is 3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• PubChem CID: 58959817
• Molecular Formula: C36H50N2O4Si
• Molecular Weight: 602.89 g/mol
• Exact Mass: 602.35
• IUPAC Name: 3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• SMILES: C[C@H](Cc1cccc(CCC(=O)N2CCc3ccccc3C2)c1)NC[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c(CO)c1
• InChI: InChI=1S/C36H50N2O4Si/c1-26(37-23-34(42-43(5,6)36(2,3)4)30-15-16-33(40)32(22-30)25-39)20-28-11-9-10-27(21-28)14-17-35(41)38-19-18-29-12-7-8-13-31(29)24-38/h7-13,15-16,21-22,26,34,37,39-40H,14,17-20,23-25H2,1-6H3/t26-,34-/m1/s1
• InChIKey: AOVJGXBWJLPFHC-OOXUFLSTSA-N
• XLogP: 6.69
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.89
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

The IUPAC name of 3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 58959817) is 3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

What is the SMILES notation for 3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

The canonical SMILES for 3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is C[C@H](Cc1cccc(CCC(=O)N2CCc3ccccc3C2)c1)NC[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c(CO)c1.

What is the InChIKey of 3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

The InChIKey is AOVJGXBWJLPFHC-OOXUFLSTSA-N. The full InChI is InChI=1S/C36H50N2O4Si/c1-26(37-23-34(42-43(5,6)36(2,3)4)30-15-16-33(40)32(22-30)25-39)20-28-11-9-10-27(21-28)14-17-35(41)38-19-18-29-12-7-8-13-31(29)24-38/h7-13,15-16,21-22,26,34,37,39-40H,14,17-20,23-25H2,1-6H3/t26-,34-/m1/s1.

What are the key properties of 3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?

3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 602.89 g/mol, XLogP of 6.69, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 58959817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).