carbanide;methyl 4-bromoquinoline-6-carboxylate;[2-(6-methyl-2-pyridinyl)phenyl]boronic acid;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxamide;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxylic acid

C68H56BBrN7O7- — CID 162049975

About carbanide;methyl 4-bromoquinoline-6-carboxylate;[2-(6-methyl-2-pyridinyl)phenyl]boronic acid;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxamide;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxylic acid

carbanide;methyl 4-bromoquinoline-6-carboxylate;[2-(6-methyl-2-pyridinyl)phenyl]boronic acid;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxamide;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxylic acid (PubChem CID 162049975) has the molecular formula C68H56BBrN7O7- and a molecular weight of 1173.95 g/mol. Its IUPAC name is carbanide;methyl 4-bromoquinoline-6-carboxylate;[2-(6-methyl-2-pyridinyl)phenyl]boronic acid;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxamide;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: carbanide;methyl 4-bromoquinoline-6-carboxylate;[2-(6-methyl-2-pyridinyl)phenyl]boronic acid;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxamide;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxylic acid
• PubChem CID: 162049975
• Molecular Formula: C68H56BBrN7O7-
• Molecular Weight: 1173.95 g/mol
• Exact Mass: 1172.35
• IUPAC Name: carbanide;methyl 4-bromoquinoline-6-carboxylate;[2-(6-methyl-2-pyridinyl)phenyl]boronic acid;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxamide;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxylic acid
• SMILES: COC(=O)c1ccc2nccc(Br)c2c1.Cc1cccc(-c2ccccc2-c2ccnc3ccc(C(=O)O)cc23)n1.Cc1cccc(-c2ccccc2-c2ccnc3ccc(C(N)=O)cc23)n1.Cc1cccc(-c2ccccc2B(O)O)n1.[CH3-]
• InChI: InChI=1S/C22H17N3O.C22H16N2O2.C12H12BNO2.C11H8BrNO2.CH3/c1-14-5-4-8-21(25-14)18-7-3-2-6-16(18)17-11-12-24-20-10-9-15(22(23)26)13-19(17)20;1-14-5-4-8-21(24-14)18-7-3-2-6-16(18)17-11-12-23-20-10-9-15(22(25)26)13-19(17)20;1-9-5-4-8-12(14-9)10-6-2-3-7-11(10)13(15)16;1-15-11(14)7-2-3-10-8(6-7)9(12)4-5-13-10;/h2-13H,1H3,(H2,23,26);2-13H,1H3,(H,25,26);2-8,15-16H,1H3;2-6H,1H3;1H3/q;;;;-1
• InChIKey: YYKNQJSGJPPXOZ-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 224.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1173.95
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of carbanide;methyl 4-bromoquinoline-6-carboxylate;[2-(6-methyl-2-pyridinyl)phenyl]boronic acid;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxamide;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxylic acid?

The IUPAC name of carbanide;methyl 4-bromoquinoline-6-carboxylate;[2-(6-methyl-2-pyridinyl)phenyl]boronic acid;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxamide;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxylic acid (CID 162049975) is carbanide;methyl 4-bromoquinoline-6-carboxylate;[2-(6-methyl-2-pyridinyl)phenyl]boronic acid;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxamide;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxylic acid.

What is the SMILES notation for carbanide;methyl 4-bromoquinoline-6-carboxylate;[2-(6-methyl-2-pyridinyl)phenyl]boronic acid;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxamide;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxylic acid?

The canonical SMILES for carbanide;methyl 4-bromoquinoline-6-carboxylate;[2-(6-methyl-2-pyridinyl)phenyl]boronic acid;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxamide;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxylic acid is COC(=O)c1ccc2nccc(Br)c2c1.Cc1cccc(-c2ccccc2-c2ccnc3ccc(C(=O)O)cc23)n1.Cc1cccc(-c2ccccc2-c2ccnc3ccc(C(N)=O)cc23)n1.Cc1cccc(-c2ccccc2B(O)O)n1.[CH3-].

What is the InChIKey of carbanide;methyl 4-bromoquinoline-6-carboxylate;[2-(6-methyl-2-pyridinyl)phenyl]boronic acid;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxamide;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxylic acid?

The InChIKey is YYKNQJSGJPPXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O.C22H16N2O2.C12H12BNO2.C11H8BrNO2.CH3/c1-14-5-4-8-21(25-14)18-7-3-2-6-16(18)17-11-12-24-20-10-9-15(22(23)26)13-19(17)20;1-14-5-4-8-21(24-14)18-7-3-2-6-16(18)17-11-12-23-20-10-9-15(22(25)26)13-19(17)20;1-9-5-4-8-12(14-9)10-6-2-3-7-11(10)13(15)16;1-15-11(14)7-2-3-10-8(6-7)9(12)4-5-13-10;/h2-13H,1H3,(H2,23,26);2-13H,1H3,(H,25,26);2-8,15-16H,1H3;2-6H,1H3;1H3/q;;;;-1.

What are the key properties of carbanide;methyl 4-bromoquinoline-6-carboxylate;[2-(6-methyl-2-pyridinyl)phenyl]boronic acid;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxamide;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxylic acid?

carbanide;methyl 4-bromoquinoline-6-carboxylate;[2-(6-methyl-2-pyridinyl)phenyl]boronic acid;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxamide;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxylic acid has a molecular weight of 1173.95 g/mol, XLogP of 13.31, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;methyl 4-bromoquinoline-6-carboxylate;[2-(6-methyl-2-pyridinyl)phenyl]boronic acid;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxamide;4-[2-(6-methyl-2-pyridinyl)phenyl]quinoline-6-carboxylic acid is sourced from PubChem (CID 162049975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).