1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate

C23H24N2O3Si — CID 175601120

IUPAC1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate
SMILESCC(OC(N)=O)c1cc2cccc(C#C[Si](C)(C)C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H24N2O3Si/c1-16(28-23(24)27)20-15-18-10-8-9-17(13-14-29(2,3)4)21(18)22(26)25(20)19-11-6-5-7-12-19/h5-12,15-16H,1-4H3,(H2,24,27)
InChIKeyLUNIMLWIOYSSKC-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.38
Rot. Bonds3

About 1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate

1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate (PubChem CID 175601120) has the molecular formula C23H24N2O3Si and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate.

Molecular Properties

Compound Name1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate
PubChem CID175601120
Molecular FormulaC23H24N2O3Si
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate
SMILESCC(OC(N)=O)c1cc2cccc(C#C[Si](C)(C)C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H24N2O3Si/c1-16(28-23(24)27)20-15-18-10-8-9-17(13-14-29(2,3)4)21(18)22(26)25(20)19-11-6-5-7-12-19/h5-12,15-16H,1-4H3,(H2,24,27)
InChIKeyLUNIMLWIOYSSKC-UHFFFAOYSA-N
XLogP4.38
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl] carbamate
CID 175601119
[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate
CID 158658271
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl] carbamate
CID 175039954
3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 71273824
3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 126716265
3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide
CID 123738786
N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide
CID 118004081
3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
CID 118004083
3-ethyl-2-phenyl-8-(2-pyridin-2-ylethynyl)isoquinolin-1-one
CID 144824555
N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171353975
2-amino-N-[(1S)-1-[8-[2-(2-methyl-3-pyridinyl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118003499
2-amino-N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 144825002

Frequently Asked Questions

What is the IUPAC name of 1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate?
The IUPAC name of 1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate (CID 175601120) is 1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate.
What is the SMILES notation for 1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate?
The canonical SMILES for 1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate is CC(OC(N)=O)c1cc2cccc(C#C[Si](C)(C)C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate?
The InChIKey is LUNIMLWIOYSSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3Si/c1-16(28-23(24)27)20-15-18-10-8-9-17(13-14-29(2,3)4)21(18)22(26)25(20)19-11-6-5-7-12-19/h5-12,15-16H,1-4H3,(H2,24,27).
What are the key properties of 1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate?
1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate has a molecular weight of 404.54 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-oxo-2-phenyl-8-(2-trimethylsilylethynyl)isoquinolin-3-yl]ethyl carbamate is sourced from PubChem (CID 175601120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).