6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-cyano-4-methoxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C51H58FN5O8Si — CID 169157342

About 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-cyano-4-methoxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-cyano-4-methoxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 169157342) has the molecular formula C51H58FN5O8Si and a molecular weight of 916.14 g/mol. Its IUPAC name is 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-cyano-4-methoxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-cyano-4-methoxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
• PubChem CID: 169157342
• Molecular Formula: C51H58FN5O8Si
• Molecular Weight: 916.14 g/mol
• Exact Mass: 915.40
• IUPAC Name: 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-cyano-4-methoxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
• SMILES: COc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)O)CN(C(=O)Cc3ccc(OCCN5CCOCC5)cc3F)CC4)n(C)c2C)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc1C#N
• InChI: InChI=1S/C51H58FN5O8Si/c1-33-42(49(59)57(39-12-16-47(62-6)36(25-39)31-53)38-10-14-40(15-11-38)65-66(7,8)51(2,3)4)30-46(54(33)5)43-26-34-17-18-56(32-37(34)27-44(43)50(60)61)48(58)28-35-9-13-41(29-45(35)52)64-24-21-55-19-22-63-23-20-55/h9-16,25-27,29-30H,17-24,28,32H2,1-8H3,(H,60,61)
• InChIKey: CFJGFASZISCKSD-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 146.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.14
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-cyano-4-methoxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?

The IUPAC name of 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-cyano-4-methoxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 169157342) is 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-cyano-4-methoxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

What is the SMILES notation for 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-cyano-4-methoxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?

The canonical SMILES for 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-cyano-4-methoxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is COc1ccc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)O)CN(C(=O)Cc3ccc(OCCN5CCOCC5)cc3F)CC4)n(C)c2C)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc1C#N.

What is the InChIKey of 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-cyano-4-methoxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?

The InChIKey is CFJGFASZISCKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58FN5O8Si/c1-33-42(49(59)57(39-12-16-47(62-6)36(25-39)31-53)38-10-14-40(15-11-38)65-66(7,8)51(2,3)4)30-46(54(33)5)43-26-34-17-18-56(32-37(34)27-44(43)50(60)61)48(58)28-35-9-13-41(29-45(35)52)64-24-21-55-19-22-63-23-20-55/h9-16,25-27,29-30H,17-24,28,32H2,1-8H3,(H,60,61).

What are the key properties of 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-cyano-4-methoxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?

6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-cyano-4-methoxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 916.14 g/mol, XLogP of 8.92, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(3-cyano-4-methoxyphenyl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-2-[2-[2-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 169157342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).