2-[[2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-methylamino]acetic acid

C25H31F2N3O5Si — CID 140941226

About 2-[[2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-methylamino]acetic acid

2-[[2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-methylamino]acetic acid (PubChem CID 140941226) has the molecular formula C25H31F2N3O5Si and a molecular weight of 519.62 g/mol. Its IUPAC name is 2-[[2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-methylamino]acetic acid
• PubChem CID: 140941226
• Molecular Formula: C25H31F2N3O5Si
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-[[2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-methylamino]acetic acid
• SMILES: COc1ccc2c(c1)CCN(C(=O)CN(C)CC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
• InChI: InChI=1S/C25H31F2N3O5Si/c1-29(14-22(32)33)13-21(31)30-9-8-15-10-17(35-2)6-7-18(15)23(30)25(34)28-16-11-19(26)24(20(27)12-16)36(3,4)5/h6-7,10-12,23H,8-9,13-14H2,1-5H3,(H,28,34)(H,32,33)/t23-/m1/s1
• InChIKey: IDHSAPXWODEGPZ-HSZRJFAPSA-N
• XLogP: 2.60
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-methylamino]acetic acid (CID 140941226) is 2-[[2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-methylamino]acetic acid.

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

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

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

The InChIKey is IDHSAPXWODEGPZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31F2N3O5Si/c1-29(14-22(32)33)13-21(31)30-9-8-15-10-17(35-2)6-7-18(15)23(30)25(34)28-16-11-19(26)24(20(27)12-16)36(3,4)5/h6-7,10-12,23H,8-9,13-14H2,1-5H3,(H,28,34)(H,32,33)/t23-/m1/s1.

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

2-[[2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-methylamino]acetic acid has a molecular weight of 519.62 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(1R)-1-[(3,5-difluoro-4-trimethylsilylphenyl)carbamoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-methylamino]acetic acid is sourced from PubChem (CID 140941226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).