1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one

C27H24BrN3O2 — CID 163928379

About 1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one

1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one (PubChem CID 163928379) has the molecular formula C27H24BrN3O2 and a molecular weight of 502.41 g/mol. Its IUPAC name is 1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one.

Molecular Properties

• Compound Name: 1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one
• PubChem CID: 163928379
• Molecular Formula: C27H24BrN3O2
• Molecular Weight: 502.41 g/mol
• Exact Mass: 501.11
• IUPAC Name: 1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one
• SMILES: C/C=C(/NC)c1ccccc1C(=O)c1cn(Cc2cccc(Br)n2)c2ccc(C)cc2c1=O
• InChI: InChI=1S/C27H24BrN3O2/c1-4-23(29-3)19-9-5-6-10-20(19)26(32)22-16-31(15-18-8-7-11-25(28)30-18)24-13-12-17(2)14-21(24)27(22)33/h4-14,16,29H,15H2,1-3H3/b23-4+
• InChIKey: RGMICCDPOXUVBS-QFSHWATDSA-N
• XLogP: 5.33
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one?

The IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one (CID 163928379) is 1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one.

What is the SMILES notation for 1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one?

The canonical SMILES for 1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one is C/C=C(/NC)c1ccccc1C(=O)c1cn(Cc2cccc(Br)n2)c2ccc(C)cc2c1=O.

What is the InChIKey of 1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one?

The InChIKey is RGMICCDPOXUVBS-QFSHWATDSA-N. The full InChI is InChI=1S/C27H24BrN3O2/c1-4-23(29-3)19-9-5-6-10-20(19)26(32)22-16-31(15-18-8-7-11-25(28)30-18)24-13-12-17(2)14-21(24)27(22)33/h4-14,16,29H,15H2,1-3H3/b23-4+.

What are the key properties of 1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one?

1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one has a molecular weight of 502.41 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one is sourced from PubChem (CID 163928379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).