5-bromopyridin-3-ol;6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

C53H52BBrN8O4 — CID 165081089

About 5-bromopyridin-3-ol;6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

5-bromopyridin-3-ol;6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (PubChem CID 165081089) has the molecular formula C53H52BBrN8O4 and a molecular weight of 955.77 g/mol. Its IUPAC name is 5-bromopyridin-3-ol;6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 5-bromopyridin-3-ol;6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile
• PubChem CID: 165081089
• Molecular Formula: C53H52BBrN8O4
• Molecular Weight: 955.77 g/mol
• Exact Mass: 954.34
• IUPAC Name: 5-bromopyridin-3-ol;6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;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(O)c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.Oc1cncc(Br)c1
• InChI: InChI=1S/C24H26BN3O2.C23H18N4O.C5H4BrNO.CH4/c1-16(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;1-15(16-5-3-2-4-6-16)27-23-19(11-24)13-26-22-8-7-17(10-21(22)23)18-9-20(28)14-25-12-18;6-4-1-5(8)3-7-2-4;/h6-13,15-16H,1-5H3,(H,27,28);2-10,12-15,28H,1H3,(H,26,27);1-3,8H;1H4
• InChIKey: VDDWBHDOSKBODB-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 182.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.77
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridin-3-ol;6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The IUPAC name of 5-bromopyridin-3-ol;6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile (CID 165081089) is 5-bromopyridin-3-ol;6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;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-bromopyridin-3-ol;6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The canonical SMILES for 5-bromopyridin-3-ol;6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;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(O)c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.Oc1cncc(Br)c1.

What is the InChIKey of 5-bromopyridin-3-ol;6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

The InChIKey is VDDWBHDOSKBODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BN3O2.C23H18N4O.C5H4BrNO.CH4/c1-16(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;1-15(16-5-3-2-4-6-16)27-23-19(11-24)13-26-22-8-7-17(10-21(22)23)18-9-20(28)14-25-12-18;6-4-1-5(8)3-7-2-4;/h6-13,15-16H,1-5H3,(H,27,28);2-10,12-15,28H,1H3,(H,26,27);1-3,8H;1H4.

What are the key properties of 5-bromopyridin-3-ol;6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile?

5-bromopyridin-3-ol;6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile has a molecular weight of 955.77 g/mol, XLogP of 11.81, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromopyridin-3-ol;6-(5-hydroxy-3-pyridinyl)-4-(1-phenylethylamino)quinoline-3-carbonitrile;methane;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile is sourced from PubChem (CID 165081089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).