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

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

5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-3-methyl-5-oxopentanoic acid (PubChem CID 140774194) has the molecular formula C26H32F2N2O6Si and a molecular weight of 534.63 g/mol. Its IUPAC name is 5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name	5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID	140774194
Molecular Formula	C26H32F2N2O6Si
Molecular Weight	534.63 g/mol
Exact Mass	534.20
IUPAC Name	5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES	COc1ccc2c(c1)CCN(C(=O)CC(C)(O)CC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChI	InChI=1S/C26H32F2N2O6Si/c1-26(35,14-22(32)33)13-21(31)30-9-8-15-10-17(36-2)6-7-18(15)23(30)25(34)29-16-11-19(27)24(20(28)12-16)37(3,4)5/h6-7,10-12,23,35H,8-9,13-14H2,1-5H3,(H,29,34)(H,32,33)/t23-,26?/m1/s1
InChIKey	IPPAERJETDTXRQ-GEPVFLLWSA-N
XLogP	3.20
TPSA	116.17 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-3-methyl-5-oxopentanoic acid (CID 140774194) is 5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-3-methyl-5-oxopentanoic acid.

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

The canonical SMILES for 5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-3-methyl-5-oxopentanoic acid is COc1ccc2c(c1)CCN(C(=O)CC(C)(O)CC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1.

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

The InChIKey is IPPAERJETDTXRQ-GEPVFLLWSA-N. The full InChI is InChI=1S/C26H32F2N2O6Si/c1-26(35,14-22(32)33)13-21(31)30-9-8-15-10-17(36-2)6-7-18(15)23(30)25(34)29-16-11-19(27)24(20(28)12-16)37(3,4)5/h6-7,10-12,23,35H,8-9,13-14H2,1-5H3,(H,29,34)(H,32,33)/t23-,26?/m1/s1.

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

5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-3-methyl-5-oxopentanoic acid has a molecular weight of 534.63 g/mol, XLogP of 3.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-hydroxy-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 140774194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).