5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

C25H23BrN4O3 — CID 19160845

About 5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (PubChem CID 19160845) has the molecular formula C25H23BrN4O3 and a molecular weight of 507.39 g/mol. Its IUPAC name is 5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
• PubChem CID: 19160845
• Molecular Formula: C25H23BrN4O3
• Molecular Weight: 507.39 g/mol
• Exact Mass: 506.10
• IUPAC Name: 5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
• SMILES: Cc1c(C(=O)N2CCCc3ccccc32)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2
• InChI: InChI=1S/C25H23BrN4O3/c1-15-22-19(28-29-24(31)17-12-18(26)14-27-13-17)8-4-10-21(22)33-23(15)25(32)30-11-5-7-16-6-2-3-9-20(16)30/h2-3,6,9,12-14H,4-5,7-8,10-11H2,1H3,(H,29,31)/b28-19+
• InChIKey: KSWHSFFNVNJYIN-TURZUDJPSA-N
• XLogP: 4.81
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.39
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

The IUPAC name of 5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (CID 19160845) is 5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.

What is the SMILES notation for 5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

The canonical SMILES for 5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is Cc1c(C(=O)N2CCCc3ccccc32)oc2c1/C(=N/NC(=O)c1cncc(Br)c1)CCC2.

What is the InChIKey of 5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

The InChIKey is KSWHSFFNVNJYIN-TURZUDJPSA-N. The full InChI is InChI=1S/C25H23BrN4O3/c1-15-22-19(28-29-24(31)17-12-18(26)14-27-13-17)8-4-10-21(22)33-23(15)25(32)30-11-5-7-16-6-2-3-9-20(16)30/h2-3,6,9,12-14H,4-5,7-8,10-11H2,1H3,(H,29,31)/b28-19+.

What are the key properties of 5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?

5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide has a molecular weight of 507.39 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(E)-[2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is sourced from PubChem (CID 19160845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).