4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid

C37H50FN3O6SSi — CID 67391495

About 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid

4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid (PubChem CID 67391495) has the molecular formula C37H50FN3O6SSi and a molecular weight of 711.97 g/mol. Its IUPAC name is 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid
• PubChem CID: 67391495
• Molecular Formula: C37H50FN3O6SSi
• Molecular Weight: 711.97 g/mol
• Exact Mass: 711.32
• IUPAC Name: 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid
• SMILES: Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC(C)(C)CO[Si](C)(C)C(C)(C)C)cc(S(=O)C3CCN(C(=O)O)CC3)c2c1
• InChI: InChI=1S/C37H50FN3O6SSi/c1-23-29(18-25(19-31(23)38)33(42)39-26-10-11-26)24-9-12-28-30(17-24)32(48(46)27-13-15-40(16-14-27)35(44)45)20-41(34(28)43)21-37(5,6)22-47-49(7,8)36(2,3)4/h9,12,17-20,26-27H,10-11,13-16,21-22H2,1-8H3,(H,39,42)(H,44,45)
• InChIKey: LJELLFMCURUCPK-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 117.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.97
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid?

The IUPAC name of 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid (CID 67391495) is 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid.

What is the SMILES notation for 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid?

The canonical SMILES for 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc2c(=O)n(CC(C)(C)CO[Si](C)(C)C(C)(C)C)cc(S(=O)C3CCN(C(=O)O)CC3)c2c1.

What is the InChIKey of 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid?

The InChIKey is LJELLFMCURUCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50FN3O6SSi/c1-23-29(18-25(19-31(23)38)33(42)39-26-10-11-26)24-9-12-28-30(17-24)32(48(46)27-13-15-40(16-14-27)35(44)45)20-41(34(28)43)21-37(5,6)22-47-49(7,8)36(2,3)4/h9,12,17-20,26-27H,10-11,13-16,21-22H2,1-8H3,(H,39,42)(H,44,45).

What are the key properties of 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid?

4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid has a molecular weight of 711.97 g/mol, XLogP of 7.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethylpropyl]-6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-oxoisoquinolin-4-yl]sulfinylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67391495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).