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

C27H24BrN3O2 — CID 163928379

IUPAC1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one
SMILESC/C=C(/NC)c1ccccc1C(=O)c1cn(Cc2cccc(Br)n2)c2ccc(C)cc2c1=O
InChIInChI=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+
InChIKeyRGMICCDPOXUVBS-QFSHWATDSA-N
MW502.41 g/mol
LogP5.33
Rot. Bonds6

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 Name1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one
PubChem CID163928379
Molecular FormulaC27H24BrN3O2
Molecular Weight502.41 g/mol
Exact Mass501.11
IUPAC Name1-[(6-bromo-2-pyridinyl)methyl]-6-methyl-3-[2-[(E)-1-(methylamino)prop-1-enyl]benzoyl]quinolin-4-one
SMILESC/C=C(/NC)c1ccccc1C(=O)c1cn(Cc2cccc(Br)n2)c2ccc(C)cc2c1=O
InChIInChI=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+
InChIKeyRGMICCDPOXUVBS-QFSHWATDSA-N
XLogP5.33
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).