5-(5-bromo-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one;methane;6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

C57H52BBrN12O6 — CID 165032120

About 5-(5-bromo-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one;methane;6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

5-(5-bromo-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one;methane;6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (PubChem CID 165032120) has the molecular formula C57H52BBrN12O6 and a molecular weight of 1091.84 g/mol. Its IUPAC name is 5-(5-bromo-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one;methane;6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 5-(5-bromo-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one;methane;6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• PubChem CID: 165032120
• Molecular Formula: C57H52BBrN12O6
• Molecular Weight: 1091.84 g/mol
• Exact Mass: 1090.34
• IUPAC Name: 5-(5-bromo-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one;methane;6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• SMILES: C.CC(Nc1c(C#N)cnc2ccc(-c3cncc(-c4n[nH]c(=O)o4)c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.O=c1[nH]nc(-c2cncc(Br)c2)o1
• InChI: InChI=1S/C25H18N6O2.C24H26BN3O2.C7H4BrN3O2.CH4/c1-15(16-5-3-2-4-6-16)29-23-20(11-26)14-28-22-8-7-17(10-21(22)23)18-9-19(13-27-12-18)24-30-31-25(32)33-24;1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;8-5-1-4(2-9-3-5)6-10-11-7(12)13-6;/h2-10,12-15H,1H3,(H,28,29)(H,31,32);6-13,15-16H,1-5H3,(H,27,28);1-3H,(H,11,12);1H4
• InChIKey: MVCFVJZLNLHGEM-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 259.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.84
LogP ≤ 5	11.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one;methane;6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The IUPAC name of 5-(5-bromo-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one;methane;6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (CID 165032120) is 5-(5-bromo-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one;methane;6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

What is the SMILES notation for 5-(5-bromo-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one;methane;6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The canonical SMILES for 5-(5-bromo-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one;methane;6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is C.CC(Nc1c(C#N)cnc2ccc(-c3cncc(-c4n[nH]c(=O)o4)c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.O=c1[nH]nc(-c2cncc(Br)c2)o1.

What is the InChIKey of 5-(5-bromo-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one;methane;6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The InChIKey is MVCFVJZLNLHGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O2.C24H26BN3O2.C7H4BrN3O2.CH4/c1-15(16-5-3-2-4-6-16)29-23-20(11-26)14-28-22-8-7-17(10-21(22)23)18-9-19(13-27-12-18)24-30-31-25(32)33-24;1-16(17-9-7-6-8-10-17)28-22-18(14-26)15-27-21-12-11-19(13-20(21)22)25-29-23(2,3)24(4,5)30-25;8-5-1-4(2-9-3-5)6-10-11-7(12)13-6;/h2-10,12-15H,1H3,(H,28,29)(H,31,32);6-13,15-16H,1-5H3,(H,27,28);1-3H,(H,11,12);1H4.

What are the key properties of 5-(5-bromo-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one;methane;6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

5-(5-bromo-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one;methane;6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile has a molecular weight of 1091.84 g/mol, XLogP of 11.09, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-bromo-3-pyridinyl)-3H-1,3,4-oxadiazol-2-one;methane;6-[5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-3-pyridinyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 165032120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).