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

C27H33F2NO5Si — CID 147879587

IUPAC6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid
SMILESCOc1ccc2c(c1)CCN(C(=O)CCCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C27H33F2NO5Si/c1-35-19-9-10-20-18(16-19)11-12-30(24(32)7-5-6-8-25(33)34)26(20)23(31)15-17-13-21(28)27(22(29)14-17)36(2,3)4/h9-10,13-14,16,26H,5-8,11-12,15H2,1-4H3,(H,33,34)/t26-/m1/s1
InChIKeyIAEKKTZMLBIGPL-AREMUKBSSA-N
MW517.65 g/mol
LogP4.40
Rot. Bonds10

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

6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid (PubChem CID 147879587) has the molecular formula C27H33F2NO5Si and a molecular weight of 517.65 g/mol. Its IUPAC name is 6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid
PubChem CID147879587
Molecular FormulaC27H33F2NO5Si
Molecular Weight517.65 g/mol
Exact Mass517.21
IUPAC Name6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid
SMILESCOc1ccc2c(c1)CCN(C(=O)CCCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1
InChIInChI=1S/C27H33F2NO5Si/c1-35-19-9-10-20-18(16-19)11-12-30(24(32)7-5-6-8-25(33)34)26(20)23(31)15-17-13-21(28)27(22(29)14-17)36(2,3)4/h9-10,13-14,16,26H,5-8,11-12,15H2,1-4H3,(H,33,34)/t26-/m1/s1
InChIKeyIAEKKTZMLBIGPL-AREMUKBSSA-N
XLogP4.40
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 ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid?
The IUPAC name of 6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid (CID 147879587) is 6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid?
The canonical SMILES for 6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid is COc1ccc2c(c1)CCN(C(=O)CCCCC(=O)O)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1.
What is the InChIKey of 6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid?
The InChIKey is IAEKKTZMLBIGPL-AREMUKBSSA-N. The full InChI is InChI=1S/C27H33F2NO5Si/c1-35-19-9-10-20-18(16-19)11-12-30(24(32)7-5-6-8-25(33)34)26(20)23(31)15-17-13-21(28)27(22(29)14-17)36(2,3)4/h9-10,13-14,16,26H,5-8,11-12,15H2,1-4H3,(H,33,34)/t26-/m1/s1.
What are the key properties of 6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid?
6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid has a molecular weight of 517.65 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-6-oxohexanoic acid is sourced from PubChem (CID 147879587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).