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

C₂₇H₃₃F₂NO₅Si — CID 158877218

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

5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 158877218) 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-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-5-oxopentanoic acid
• PubChem CID: 158877218
• Molecular Formula: C₂₇H₃₃F₂NO₅Si
• Molecular Weight: 517.65 g/mol
• Exact Mass: 517.21
• IUPAC Name: 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-5-oxopentanoic acid
• SMILES: COc1ccc2c(c1)CCN(C(=O)CC(C)CC(=O)O)[C@H]2C(=O)Cc1cc(F)c([Si](C)(C)C)c(F)c1
• InChI: InChI=1S/C27H33F2NO5Si/c1-16(11-25(33)34)10-24(32)30-9-8-18-15-19(35-2)6-7-20(18)26(30)23(31)14-17-12-21(28)27(22(29)13-17)36(3,4)5/h6-7,12-13,15-16,26H,8-11,14H2,1-5H3,(H,33,34)/t16?,26-/m1/s1
• InChIKey: JCOYCHGAEPVJHH-IIVOFZELSA-N
• XLogP: 4.26
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.65
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-5-oxopentanoic acid?

The IUPAC name of 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-5-oxopentanoic acid (CID 158877218) is 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-5-oxopentanoic acid?

The canonical SMILES for 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-5-oxopentanoic acid is COc1ccc2c(c1)CCN(C(=O)CC(C)CC(=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-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-5-oxopentanoic acid?

The InChIKey is JCOYCHGAEPVJHH-IIVOFZELSA-N. The full InChI is InChI=1S/C27H33F2NO5Si/c1-16(11-25(33)34)10-24(32)30-9-8-18-15-19(35-2)6-7-20(18)26(30)23(31)14-17-12-21(28)27(22(29)13-17)36(3,4)5/h6-7,12-13,15-16,26H,8-11,14H2,1-5H3,(H,33,34)/t16?,26-/m1/s1.

What are the key properties of 5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-5-oxopentanoic acid?

5-[(1R)-1-[2-(3,5-difluoro-4-trimethylsilylphenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 517.65 g/mol, XLogP of 4.26, 9 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-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 158877218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158877218 — identifiers, structure, computed properties (public domain)

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