5-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxy-1-iodoethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one

C25H33IN2O4Si — CID 69236993

About 5-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxy-1-iodoethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one

5-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxy-1-iodoethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one (PubChem CID 69236993) has the molecular formula C25H33IN2O4Si and a molecular weight of 580.54 g/mol. Its IUPAC name is 5-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxy-1-iodoethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 5-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxy-1-iodoethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one
• PubChem CID: 69236993
• Molecular Formula: C25H33IN2O4Si
• Molecular Weight: 580.54 g/mol
• Exact Mass: 580.13
• IUPAC Name: 5-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxy-1-iodoethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one
• SMILES: COc1ccc(COc2ccc([C@@](I)(CN)O[Si](C)(C)C(C)(C)C)c3ccc(=O)[nH]c23)cc1
• InChI: InChI=1S/C25H33IN2O4Si/c1-24(2,3)33(5,6)32-25(26,16-27)20-12-13-21(23-19(20)11-14-22(29)28-23)31-15-17-7-9-18(30-4)10-8-17/h7-14H,15-16,27H2,1-6H3,(H,28,29)/t25-/m1/s1
• InChIKey: RWIWAFKIXFEANT-RUZDIDTESA-N
• XLogP: 5.68
• TPSA: 86.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxy-1-iodoethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one?

The IUPAC name of 5-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxy-1-iodoethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one (CID 69236993) is 5-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxy-1-iodoethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one.

What is the SMILES notation for 5-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxy-1-iodoethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one?

The canonical SMILES for 5-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxy-1-iodoethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one is COc1ccc(COc2ccc([C@@](I)(CN)O[Si](C)(C)C(C)(C)C)c3ccc(=O)[nH]c23)cc1.

What is the InChIKey of 5-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxy-1-iodoethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one?

The InChIKey is RWIWAFKIXFEANT-RUZDIDTESA-N. The full InChI is InChI=1S/C25H33IN2O4Si/c1-24(2,3)33(5,6)32-25(26,16-27)20-12-13-21(23-19(20)11-14-22(29)28-23)31-15-17-7-9-18(30-4)10-8-17/h7-14H,15-16,27H2,1-6H3,(H,28,29)/t25-/m1/s1.

What are the key properties of 5-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxy-1-iodoethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one?

5-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxy-1-iodoethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one has a molecular weight of 580.54 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-2-amino-1-[tert-butyl(dimethyl)silyl]oxy-1-iodoethyl]-8-[(4-methoxyphenyl)methoxy]-1H-quinolin-2-one is sourced from PubChem (CID 69236993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).