Methyl 2-[1-[[5-cyano-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxocinnolin-3-yl]propanoate;methyl 2-[1-[[6-cyano-5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxo-1H-isoquinolin-3-yl]propanoate

C₆₃H₇₅N₉O₁₀Si₂ — CID 158786798

About Methyl 2-[1-[[5-cyano-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxocinnolin-3-yl]propanoate;methyl 2-[1-[[6-cyano-5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxo-1H-isoquinolin-3-yl]propanoate

Methyl 2-[1-[[5-cyano-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxocinnolin-3-yl]propanoate;methyl 2-[1-[[6-cyano-5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxo-1H-isoquinolin-3-yl]propanoate (PubChem CID 158786798) has the molecular formula C₆₃H₇₅N₉O₁₀Si₂ and a molecular weight of 1174.52 g/mol. Its IUPAC name is methyl 2-[1-[[5-cyano-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxocinnolin-3-yl]propanoate;methyl 2-[1-[[6-cyano-5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxo-1H-isoquinolin-3-yl]propanoate.

Molecular Properties

• Compound Name: Methyl 2-[1-[[5-cyano-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxocinnolin-3-yl]propanoate;methyl 2-[1-[[6-cyano-5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxo-1H-isoquinolin-3-yl]propanoate
• PubChem CID: 158786798
• Molecular Formula: C₆₃H₇₅N₉O₁₀Si₂
• Molecular Weight: 1174.52 g/mol
• Exact Mass: 1173.52
• IUPAC Name: methyl 2-[1-[[5-cyano-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxocinnolin-3-yl]propanoate;methyl 2-[1-[[6-cyano-5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxo-1H-isoquinolin-3-yl]propanoate
• SMILES: COC(=O)C(C)C1=NC(Cc2nc3cc(OCC4CC4)c(C#N)cc3n2COCC[Si](C)(C)C)c2ccccc2C1=O.COC(=O)C(C)c1nn(Cc2nc3cc(C#N)c(OCC4CC4)cc3n2COCC[Si](C)(C)C)c2ccccc2c1=O
• InChI: InChI=1S/C32H38N4O5Si.C31H37N5O5Si/c1-20(32(38)39-2)30-31(37)24-9-7-6-8-23(24)25(35-30)16-29-34-26-15-28(41-18-21-10-11-21)22(17-33)14-27(26)36(29)19-40-12-13-42(3,4)5;1-20(31(38)39-2)29-30(37)23-8-6-7-9-25(23)36(34-29)17-28-33-24-14-22(16-32)27(41-18-21-10-11-21)15-26(24)35(28)19-40-12-13-42(3,4)5/h6-9,14-15,20-21,25H,10-13,16,18-19H2,1-5H3;6-9,14-15,20-21H,10-13,17-19H2,1-5H3
• InChIKey: IRTZPIPMSHKLMR-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 237.06 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.52
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[1-[[5-cyano-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxocinnolin-3-yl]propanoate;methyl 2-[1-[[6-cyano-5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxo-1H-isoquinolin-3-yl]propanoate?

The IUPAC name of Methyl 2-[1-[[5-cyano-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxocinnolin-3-yl]propanoate;methyl 2-[1-[[6-cyano-5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxo-1H-isoquinolin-3-yl]propanoate (CID 158786798) is methyl 2-[1-[[5-cyano-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxocinnolin-3-yl]propanoate;methyl 2-[1-[[6-cyano-5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxo-1H-isoquinolin-3-yl]propanoate.

What is the SMILES notation for Methyl 2-[1-[[5-cyano-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxocinnolin-3-yl]propanoate;methyl 2-[1-[[6-cyano-5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxo-1H-isoquinolin-3-yl]propanoate?

The canonical SMILES for Methyl 2-[1-[[5-cyano-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxocinnolin-3-yl]propanoate;methyl 2-[1-[[6-cyano-5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxo-1H-isoquinolin-3-yl]propanoate is COC(=O)C(C)C1=NC(Cc2nc3cc(OCC4CC4)c(C#N)cc3n2COCC[Si](C)(C)C)c2ccccc2C1=O.COC(=O)C(C)c1nn(Cc2nc3cc(C#N)c(OCC4CC4)cc3n2COCC[Si](C)(C)C)c2ccccc2c1=O.

What is the InChIKey of Methyl 2-[1-[[5-cyano-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxocinnolin-3-yl]propanoate;methyl 2-[1-[[6-cyano-5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxo-1H-isoquinolin-3-yl]propanoate?

The InChIKey is IRTZPIPMSHKLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O5Si.C31H37N5O5Si/c1-20(32(38)39-2)30-31(37)24-9-7-6-8-23(24)25(35-30)16-29-34-26-15-28(41-18-21-10-11-21)22(17-33)14-27(26)36(29)19-40-12-13-42(3,4)5;1-20(31(38)39-2)29-30(37)23-8-6-7-9-25(23)36(34-29)17-28-33-24-14-22(16-32)27(41-18-21-10-11-21)15-26(24)35(28)19-40-12-13-42(3,4)5/h6-9,14-15,20-21,25H,10-13,16,18-19H2,1-5H3;6-9,14-15,20-21H,10-13,17-19H2,1-5H3.

What are the key properties of Methyl 2-[1-[[5-cyano-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxocinnolin-3-yl]propanoate;methyl 2-[1-[[6-cyano-5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxo-1H-isoquinolin-3-yl]propanoate?

Methyl 2-[1-[[5-cyano-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxocinnolin-3-yl]propanoate;methyl 2-[1-[[6-cyano-5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxo-1H-isoquinolin-3-yl]propanoate has a molecular weight of 1174.52 g/mol, XLogP of 10.78, 24 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[1-[[5-cyano-6-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxocinnolin-3-yl]propanoate;methyl 2-[1-[[6-cyano-5-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]-4-oxo-1H-isoquinolin-3-yl]propanoate is sourced from PubChem (CID 158786798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158786798 — identifiers, structure, computed properties (public domain)

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