carbamoyl 3-bromobenzenecarboximidate;methane;6-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-4-(1-phenylethylamino)quinoline-3-carbonitrile;4-(1-phenylethylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-3-carbonitrile

C59H56BBrN10O6 — CID 164985267

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

carbamoyl 3-bromobenzenecarboximidate;methane;6-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-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 164985267) has the molecular formula C59H56BBrN10O6 and a molecular weight of 1091.88 g/mol. Its IUPAC name is carbamoyl 3-bromobenzenecarboximidate;methane;6-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-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: carbamoyl 3-bromobenzenecarboximidate;methane;6-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-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: 164985267
• Molecular Formula: C59H56BBrN10O6
• Molecular Weight: 1091.88 g/mol
• Exact Mass: 1090.37
• IUPAC Name: carbamoyl 3-bromobenzenecarboximidate;methane;6-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-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(-c3cccc(-c4n[nH]c(=O)o4)c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.[H]/N=C(\OC(N)=O)c1cccc(Br)c1
• InChI: InChI=1S/C26H19N5O2.C24H26BN3O2.C8H7BrN2O2.CH4/c1-16(17-6-3-2-4-7-17)29-24-21(14-27)15-28-23-11-10-19(13-22(23)24)18-8-5-9-20(12-18)25-30-31-26(32)33-25;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;9-6-3-1-2-5(4-6)7(10)13-8(11)12;/h2-13,15-16H,1H3,(H,28,29)(H,31,32);6-13,15-16H,1-5H3,(H,27,28);1-4,10H,(H2,11,12);1H4/b;;10-7-
• InChIKey: GBKTZIXAALOJFH-KJWWPQIDSA-N
• XLogP: 12.37
• TPSA: 250.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.88
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbamoyl 3-bromobenzenecarboximidate;methane;6-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-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 carbamoyl 3-bromobenzenecarboximidate;methane;6-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-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 164985267) is carbamoyl 3-bromobenzenecarboximidate;methane;6-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-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 carbamoyl 3-bromobenzenecarboximidate;methane;6-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-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 carbamoyl 3-bromobenzenecarboximidate;methane;6-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-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(-c3cccc(-c4n[nH]c(=O)o4)c3)cc12)c1ccccc1.CC(Nc1c(C#N)cnc2ccc(B3OC(C)(C)C(C)(C)O3)cc12)c1ccccc1.[H]/N=C(\OC(N)=O)c1cccc(Br)c1.

What is the InChIKey of carbamoyl 3-bromobenzenecarboximidate;methane;6-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-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 GBKTZIXAALOJFH-KJWWPQIDSA-N. The full InChI is InChI=1S/C26H19N5O2.C24H26BN3O2.C8H7BrN2O2.CH4/c1-16(17-6-3-2-4-7-17)29-24-21(14-27)15-28-23-11-10-19(13-22(23)24)18-8-5-9-20(12-18)25-30-31-26(32)33-25;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;9-6-3-1-2-5(4-6)7(10)13-8(11)12;/h2-13,15-16H,1H3,(H,28,29)(H,31,32);6-13,15-16H,1-5H3,(H,27,28);1-4,10H,(H2,11,12);1H4/b;;10-7-;.

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

carbamoyl 3-bromobenzenecarboximidate;methane;6-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-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 1091.88 g/mol, XLogP of 12.37, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for carbamoyl 3-bromobenzenecarboximidate;methane;6-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-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 164985267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).