1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate

C70H94BClN4O12Si2 — CID 161206609

IUPAC1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(Nc2ccc3c(=O)n(COCC[Si](C)(C)C)cc(-c4cc5ccccc5o4)c3c2)CC1.CC(C)(C)OC(=O)CC1CCC(Nc2ccc3c(=O)n(COCC[Si](C)(C)C)cc(Cl)c3c2)CC1.OB(O)c1cc2ccccc2o1
InChIInChI=1S/C35H46N2O5Si.C27H41ClN2O4Si.C8H7BO3/c1-35(2,3)42-33(38)19-24-11-13-26(14-12-24)36-27-15-16-28-29(21-27)30(32-20-25-9-7-8-10-31(25)41-32)22-37(34(28)39)23-40-17-18-43(4,5)6;1-27(2,3)34-25(31)15-19-7-9-20(10-8-19)29-21-11-12-22-23(16-21)24(28)17-30(26(22)32)18-33-13-14-35(4,5)6;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h7-10,15-16,20-22,24,26,36H,11-14,17-19,23H2,1-6H3;11-12,16-17,19-20,29H,7-10,13-15,18H2,1-6H3;1-5,10-11H
InChIKeyUVRJPVQGTZMDTF-UHFFFAOYSA-N
MW1285.97 g/mol
LogP15.21
Rot. Bonds20

About 1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate

1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate (PubChem CID 161206609) has the molecular formula C70H94BClN4O12Si2 and a molecular weight of 1285.97 g/mol. Its IUPAC name is 1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate.

Molecular Properties

Compound Name1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate
PubChem CID161206609
Molecular FormulaC70H94BClN4O12Si2
Molecular Weight1285.97 g/mol
Exact Mass1284.62
IUPAC Name1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate
SMILESCC(C)(C)OC(=O)CC1CCC(Nc2ccc3c(=O)n(COCC[Si](C)(C)C)cc(-c4cc5ccccc5o4)c3c2)CC1.CC(C)(C)OC(=O)CC1CCC(Nc2ccc3c(=O)n(COCC[Si](C)(C)C)cc(Cl)c3c2)CC1.OB(O)c1cc2ccccc2o1
InChIInChI=1S/C35H46N2O5Si.C27H41ClN2O4Si.C8H7BO3/c1-35(2,3)42-33(38)19-24-11-13-26(14-12-24)36-27-15-16-28-29(21-27)30(32-20-25-9-7-8-10-31(25)41-32)22-37(34(28)39)23-40-17-18-43(4,5)6;1-27(2,3)34-25(31)15-19-7-9-20(10-8-19)29-21-11-12-22-23(16-21)24(28)17-30(26(22)32)18-33-13-14-35(4,5)6;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h7-10,15-16,20-22,24,26,36H,11-14,17-19,23H2,1-6H3;11-12,16-17,19-20,29H,7-10,13-15,18H2,1-6H3;1-5,10-11H
InChIKeyUVRJPVQGTZMDTF-UHFFFAOYSA-N
XLogP15.21
TPSA205.86 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001285.97
LogP ≤ 515.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate?
The IUPAC name of 1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate (CID 161206609) is 1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate.
What is the SMILES notation for 1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate?
The canonical SMILES for 1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate is CC(C)(C)OC(=O)CC1CCC(Nc2ccc3c(=O)n(COCC[Si](C)(C)C)cc(-c4cc5ccccc5o4)c3c2)CC1.CC(C)(C)OC(=O)CC1CCC(Nc2ccc3c(=O)n(COCC[Si](C)(C)C)cc(Cl)c3c2)CC1.OB(O)c1cc2ccccc2o1.
What is the InChIKey of 1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate?
The InChIKey is UVRJPVQGTZMDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O5Si.C27H41ClN2O4Si.C8H7BO3/c1-35(2,3)42-33(38)19-24-11-13-26(14-12-24)36-27-15-16-28-29(21-27)30(32-20-25-9-7-8-10-31(25)41-32)22-37(34(28)39)23-40-17-18-43(4,5)6;1-27(2,3)34-25(31)15-19-7-9-20(10-8-19)29-21-11-12-22-23(16-21)24(28)17-30(26(22)32)18-33-13-14-35(4,5)6;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h7-10,15-16,20-22,24,26,36H,11-14,17-19,23H2,1-6H3;11-12,16-17,19-20,29H,7-10,13-15,18H2,1-6H3;1-5,10-11H.
What are the key properties of 1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate?
1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate has a molecular weight of 1285.97 g/mol, XLogP of 15.21, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-ylboronic acid;tert-butyl 2-[4-[[4-(1-benzofuran-2-yl)-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate;tert-butyl 2-[4-[[4-chloro-1-oxo-2-(2-trimethylsilylethoxymethyl)isoquinolin-6-yl]amino]cyclohexyl]acetate is sourced from PubChem (CID 161206609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).