[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate

C28H34Cl2N2O5Si — CID 58973986

IUPAC[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)n1ccc2c(NC(=O)C(C)c3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C28H34Cl2N2O5Si/c1-17(19-11-12-22(29)23(30)15-19)26(34)31-24-10-8-9-21-20(24)13-14-32(27(21)35)25(37-18(2)33)16-36-38(6,7)28(3,4)5/h8-15,17,25H,16H2,1-7H3,(H,31,34)/t17?,25-/m0/s1
InChIKeyQOKSEJNCMAPQPG-HHPDBAQJSA-N
MW577.58 g/mol
LogP7.13
Rot. Bonds8

About [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate

[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate (PubChem CID 58973986) has the molecular formula C28H34Cl2N2O5Si and a molecular weight of 577.58 g/mol. Its IUPAC name is [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate
PubChem CID58973986
Molecular FormulaC28H34Cl2N2O5Si
Molecular Weight577.58 g/mol
Exact Mass576.16
IUPAC Name[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate
SMILESCC(=O)O[C@@H](CO[Si](C)(C)C(C)(C)C)n1ccc2c(NC(=O)C(C)c3ccc(Cl)c(Cl)c3)cccc2c1=O
InChIInChI=1S/C28H34Cl2N2O5Si/c1-17(19-11-12-22(29)23(30)15-19)26(34)31-24-10-8-9-21-20(24)13-14-32(27(21)35)25(37-18(2)33)16-36-38(6,7)28(3,4)5/h8-15,17,25H,16H2,1-7H3,(H,31,34)/t17?,25-/m0/s1
InChIKeyQOKSEJNCMAPQPG-HHPDBAQJSA-N
XLogP7.13
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate?
The IUPAC name of [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate (CID 58973986) is [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate.
What is the SMILES notation for [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate?
The canonical SMILES for [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate is CC(=O)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 [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate?
The InChIKey is QOKSEJNCMAPQPG-HHPDBAQJSA-N. The full InChI is InChI=1S/C28H34Cl2N2O5Si/c1-17(19-11-12-22(29)23(30)15-19)26(34)31-24-10-8-9-21-20(24)13-14-32(27(21)35)25(37-18(2)33)16-36-38(6,7)28(3,4)5/h8-15,17,25H,16H2,1-7H3,(H,31,34)/t17?,25-/m0/s1.
What are the key properties of [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate?
[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate has a molecular weight of 577.58 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[5-[2-(3,4-dichlorophenyl)propanoylamino]-1-oxoisoquinolin-2-yl]ethyl] acetate is sourced from PubChem (CID 58973986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).