1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate

C60H64BBrN6O8 — CID 157344527

IUPAC1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(Cc2cc(C#N)c3cncc(-c4cc5ccccc5o4)c3c2)CC1.CC(C)(C)OC(=O)CC1CCN(Cc2cc(C#N)c3cncc(Br)c3c2)CC1.OB(O)c1cc2ccccc2o1
InChIInChI=1S/C30H31N3O3.C22H26BrN3O2.C8H7BO3/c1-30(2,3)36-29(34)14-20-8-10-33(11-9-20)19-21-12-23(16-31)25-17-32-18-26(24(25)13-21)28-15-22-6-4-5-7-27(22)35-28;1-22(2,3)28-21(27)10-15-4-6-26(7-5-15)14-16-8-17(11-24)19-12-25-13-20(23)18(19)9-16;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h4-7,12-13,15,17-18,20H,8-11,14,19H2,1-3H3;8-9,12-13,15H,4-7,10,14H2,1-3H3;1-5,10-11H
InChIKeyBGUIYVLNCPNNNA-UHFFFAOYSA-N
MW1087.92 g/mol
LogP11.39
Rot. Bonds10

About 1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate

1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate (PubChem CID 157344527) has the molecular formula C60H64BBrN6O8 and a molecular weight of 1087.92 g/mol. Its IUPAC name is 1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate
PubChem CID157344527
Molecular FormulaC60H64BBrN6O8
Molecular Weight1087.92 g/mol
Exact Mass1086.41
IUPAC Name1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CCN(Cc2cc(C#N)c3cncc(-c4cc5ccccc5o4)c3c2)CC1.CC(C)(C)OC(=O)CC1CCN(Cc2cc(C#N)c3cncc(Br)c3c2)CC1.OB(O)c1cc2ccccc2o1
InChIInChI=1S/C30H31N3O3.C22H26BrN3O2.C8H7BO3/c1-30(2,3)36-29(34)14-20-8-10-33(11-9-20)19-21-12-23(16-31)25-17-32-18-26(24(25)13-21)28-15-22-6-4-5-7-27(22)35-28;1-22(2,3)28-21(27)10-15-4-6-26(7-5-15)14-16-8-17(11-24)19-12-25-13-20(23)18(19)9-16;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h4-7,12-13,15,17-18,20H,8-11,14,19H2,1-3H3;8-9,12-13,15H,4-7,10,14H2,1-3H3;1-5,10-11H
InChIKeyBGUIYVLNCPNNNA-UHFFFAOYSA-N
XLogP11.39
TPSA199.18 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001087.92
LogP ≤ 511.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate?
The IUPAC name of 1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate (CID 157344527) is 1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate.
What is the SMILES notation for 1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate?
The canonical SMILES for 1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate is CC(C)(C)OC(=O)CC1CCN(Cc2cc(C#N)c3cncc(-c4cc5ccccc5o4)c3c2)CC1.CC(C)(C)OC(=O)CC1CCN(Cc2cc(C#N)c3cncc(Br)c3c2)CC1.OB(O)c1cc2ccccc2o1.
What is the InChIKey of 1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate?
The InChIKey is BGUIYVLNCPNNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3.C22H26BrN3O2.C8H7BO3/c1-30(2,3)36-29(34)14-20-8-10-33(11-9-20)19-21-12-23(16-31)25-17-32-18-26(24(25)13-21)28-15-22-6-4-5-7-27(22)35-28;1-22(2,3)28-21(27)10-15-4-6-26(7-5-15)14-16-8-17(11-24)19-12-25-13-20(23)18(19)9-16;10-9(11)8-5-6-3-1-2-4-7(6)12-8/h4-7,12-13,15,17-18,20H,8-11,14,19H2,1-3H3;8-9,12-13,15H,4-7,10,14H2,1-3H3;1-5,10-11H.
What are the key properties of 1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate?
1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate has a molecular weight of 1087.92 g/mol, XLogP of 11.39, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran-2-ylboronic acid;tert-butyl 2-[1-[[4-(1-benzofuran-2-yl)-8-cyanoisoquinolin-6-yl]methyl]piperidin-4-yl]acetate;tert-butyl 2-[1-[(4-bromo-8-cyanoisoquinolin-6-yl)methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 157344527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).