5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid

C27H33F2NO5Si — CID 149424887

IUPAC5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
SMILESCOCc1ccc2c(c1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C27H33F2NO5Si/c1-35-16-17-8-9-20-19(12-17)10-11-30(24(32)6-5-7-25(33)34)26(20)23(31)15-18-13-21(28)27(22(29)14-18)36(2,3)4/h8-9,12-14,26H,5-7,10-11,15-16H2,1-4H3,(H,33,34)/t26-/m1/s1
InChIKeyYTWZHHHDXUOEFS-AREMUKBSSA-N
MW517.65 g/mol
LogP4.15
Rot. Bonds10

About 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid

5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (PubChem CID 149424887) has the molecular formula C27H33F2NO5Si and a molecular weight of 517.65 g/mol. Its IUPAC name is 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
PubChem CID149424887
Molecular FormulaC27H33F2NO5Si
Molecular Weight517.65 g/mol
Exact Mass517.21
IUPAC Name5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid
SMILESCOCc1ccc2c(c1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C27H33F2NO5Si/c1-35-16-17-8-9-20-19(12-17)10-11-30(24(32)6-5-7-25(33)34)26(20)23(31)15-18-13-21(28)27(22(29)14-18)36(2,3)4/h8-9,12-14,26H,5-7,10-11,15-16H2,1-4H3,(H,33,34)/t26-/m1/s1
InChIKeyYTWZHHHDXUOEFS-AREMUKBSSA-N
XLogP4.15
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid (CID 149424887) is 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is COCc1ccc2c(c1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1.
What is the InChIKey of 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
The InChIKey is YTWZHHHDXUOEFS-AREMUKBSSA-N. The full InChI is InChI=1S/C27H33F2NO5Si/c1-35-16-17-8-9-20-19(12-17)10-11-30(24(32)6-5-7-25(33)34)26(20)23(31)15-18-13-21(28)27(22(29)14-18)36(2,3)4/h8-9,12-14,26H,5-7,10-11,15-16H2,1-4H3,(H,33,34)/t26-/m1/s1.
What are the key properties of 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid?
5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid has a molecular weight of 517.65 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-(methoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 149424887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).