2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate

C48H57N5O6Si — CID 169157726

IUPAC2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
SMILESCc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)OC(C)(C)C)CN(C(=O)OCc3ccccc3)CC4)n(C)c2C)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc(C#N)n1C
InChIInChI=1S/C48H57N5O6Si/c1-31-39(44(54)53(42-26-37(28-49)50(9)32(42)2)36-18-20-38(21-19-36)59-60(11,12)48(6,7)8)27-43(51(31)10)40-24-34-22-23-52(46(56)57-30-33-16-14-13-15-17-33)29-35(34)25-41(40)45(55)58-47(3,4)5/h13-21,24-27H,22-23,29-30H2,1-12H3
InChIKeyJFEJFNLHDKKKAO-UHFFFAOYSA-N
MW828.10 g/mol
LogP10.53
Rot. Bonds9

About 2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate

2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate (PubChem CID 169157726) has the molecular formula C48H57N5O6Si and a molecular weight of 828.10 g/mol. Its IUPAC name is 2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
PubChem CID169157726
Molecular FormulaC48H57N5O6Si
Molecular Weight828.10 g/mol
Exact Mass827.41
IUPAC Name2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate
SMILESCc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)OC(C)(C)C)CN(C(=O)OCc3ccccc3)CC4)n(C)c2C)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc(C#N)n1C
InChIInChI=1S/C48H57N5O6Si/c1-31-39(44(54)53(42-26-37(28-49)50(9)32(42)2)36-18-20-38(21-19-36)59-60(11,12)48(6,7)8)27-43(51(31)10)40-24-34-22-23-52(46(56)57-30-33-16-14-13-15-17-33)29-35(34)25-41(40)45(55)58-47(3,4)5/h13-21,24-27H,22-23,29-30H2,1-12H3
InChIKeyJFEJFNLHDKKKAO-UHFFFAOYSA-N
XLogP10.53
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.10
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
The IUPAC name of 2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate (CID 169157726) is 2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
The canonical SMILES for 2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate is Cc1c(N(C(=O)c2cc(-c3cc4c(cc3C(=O)OC(C)(C)C)CN(C(=O)OCc3ccccc3)CC4)n(C)c2C)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc(C#N)n1C.
What is the InChIKey of 2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
The InChIKey is JFEJFNLHDKKKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57N5O6Si/c1-31-39(44(54)53(42-26-37(28-49)50(9)32(42)2)36-18-20-38(21-19-36)59-60(11,12)48(6,7)8)27-43(51(31)10)40-24-34-22-23-52(46(56)57-30-33-16-14-13-15-17-33)29-35(34)25-41(40)45(55)58-47(3,4)5/h13-21,24-27H,22-23,29-30H2,1-12H3.
What are the key properties of 2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate?
2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate has a molecular weight of 828.10 g/mol, XLogP of 10.53, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 7-O-tert-butyl 6-[4-[[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-(5-cyano-1,2-dimethylpyrrol-3-yl)carbamoyl]-1,5-dimethylpyrrol-2-yl]-3,4-dihydro-1H-isoquinoline-2,7-dicarboxylate is sourced from PubChem (CID 169157726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).