(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylpropanamide

C28H35Cl2N3O4Si — CID 58973958

About (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylpropanamide

(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylpropanamide (PubChem CID 58973958) has the molecular formula C28H35Cl2N3O4Si and a molecular weight of 576.60 g/mol. Its IUPAC name is (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylpropanamide
• PubChem CID: 58973958
• Molecular Formula: C28H35Cl2N3O4Si
• Molecular Weight: 576.60 g/mol
• Exact Mass: 575.18
• IUPAC Name: (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylpropanamide
• SMILES: CNC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)n1ccc2c(NC(=O)C(C)c3ccc(Cl)c(Cl)c3)cccc2c1=O
• InChI: InChI=1S/C28H35Cl2N3O4Si/c1-17(18-11-12-21(29)22(30)15-18)25(34)32-23-10-8-9-20-19(23)13-14-33(27(20)36)24(26(35)31-5)16-37-38(6,7)28(2,3)4/h8-15,17,24H,16H2,1-7H3,(H,31,35)(H,32,34)/t17?,24-/m1/s1
• InChIKey: ITNTXCRHXJHQCW-FZYLFJGDSA-N
• XLogP: 6.36
• TPSA: 89.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.60
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
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 (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylpropanamide?

The IUPAC name of (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylpropanamide (CID 58973958) is (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylpropanamide.

What is the SMILES notation for (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylpropanamide?

The canonical SMILES for (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylpropanamide is CNC(=O)[C@@H](CO[Si](C)(C)C(C)(C)C)n1ccc2c(NC(=O)C(C)c3ccc(Cl)c(Cl)c3)cccc2c1=O.

What is the InChIKey of (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylpropanamide?

The InChIKey is ITNTXCRHXJHQCW-FZYLFJGDSA-N. The full InChI is InChI=1S/C28H35Cl2N3O4Si/c1-17(18-11-12-21(29)22(30)15-18)25(34)32-23-10-8-9-20-19(23)13-14-33(27(20)36)24(26(35)31-5)16-37-38(6,7)28(2,3)4/h8-15,17,24H,16H2,1-7H3,(H,31,35)(H,32,34)/t17?,24-/m1/s1.

What are the key properties of (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylpropanamide?

(2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylpropanamide has a molecular weight of 576.60 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]-N-methylpropanamide is sourced from PubChem (CID 58973958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).