(1-aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C45H59B4BrN6O8 — CID 158463703

About (1-aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

(1-aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158463703) has the molecular formula C45H59B4BrN6O8 and a molecular weight of 935.15 g/mol. Its IUPAC name is (1-aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: (1-aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158463703
• Molecular Formula: C45H59B4BrN6O8
• Molecular Weight: 935.15 g/mol
• Exact Mass: 934.39
• IUPAC Name: (1-aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3ccnc(N)c3c2)OC1(C)C.Nc1nccc2ccc(B(O)O)cc12.Nc1nccc2ccc(Br)cc12
• InChI: InChI=1S/C15H19BN2O2.C12H24B2O4.C9H9BN2O2.C9H7BrN2/c1-14(2)15(3,4)20-16(19-14)11-6-5-10-7-8-18-13(17)12(10)9-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-9-8-5-7(10(13)14)2-1-6(8)3-4-12-9;10-7-2-1-6-3-4-12-9(11)8(6)5-7/h5-9H,1-4H3,(H2,17,18);1-8H3;1-5,13-14H,(H2,11,12);1-5H,(H2,11,12)
• InChIKey: HFMJWCVJIYCKFO-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 212.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.15
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of (1-aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158463703) is (1-aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for (1-aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for (1-aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2ccc3ccnc(N)c3c2)OC1(C)C.Nc1nccc2ccc(B(O)O)cc12.Nc1nccc2ccc(Br)cc12.

What is the InChIKey of (1-aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is HFMJWCVJIYCKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O2.C12H24B2O4.C9H9BN2O2.C9H7BrN2/c1-14(2)15(3,4)20-16(19-14)11-6-5-10-7-8-18-13(17)12(10)9-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-9-8-5-7(10(13)14)2-1-6(8)3-4-12-9;10-7-2-1-6-3-4-12-9(11)8(6)5-7/h5-9H,1-4H3,(H2,17,18);1-8H3;1-5,13-14H,(H2,11,12);1-5H,(H2,11,12).

What are the key properties of (1-aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

(1-aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 935.15 g/mol, XLogP of 6.44, 3 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1-aminoisoquinolin-7-yl)boronic acid;7-bromoisoquinolin-1-amine;7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158463703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).