1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one

C46H34Br2ClN7O4 — CID 161287003

IUPAC1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one
SMILESO=C(c1ccc(Cl)nc1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O.O=C(c1ccc(N2CCCC2)nc1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O
InChIInChI=1S/C25H21BrN4O2.C21H13BrClN3O2/c26-22-9-5-6-18(28-22)15-30-16-20(25(32)19-7-1-2-8-21(19)30)24(31)17-10-11-23(27-14-17)29-12-3-4-13-29;22-18-7-3-4-14(25-18)11-26-12-16(20(27)13-8-9-19(23)24-10-13)21(28)15-5-1-2-6-17(15)26/h1-2,5-11,14,16H,3-4,12-13,15H2;1-10,12H,11H2
InChIKeyVFVSYZOFFULZKZ-UHFFFAOYSA-N
MW944.08 g/mol
LogP8.92
Rot. Bonds9

About 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one

1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one (PubChem CID 161287003) has the molecular formula C46H34Br2ClN7O4 and a molecular weight of 944.08 g/mol. Its IUPAC name is 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one.

Molecular Properties

Compound Name1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one
PubChem CID161287003
Molecular FormulaC46H34Br2ClN7O4
Molecular Weight944.08 g/mol
Exact Mass941.07
IUPAC Name1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one
SMILESO=C(c1ccc(Cl)nc1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O.O=C(c1ccc(N2CCCC2)nc1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O
InChIInChI=1S/C25H21BrN4O2.C21H13BrClN3O2/c26-22-9-5-6-18(28-22)15-30-16-20(25(32)19-7-1-2-8-21(19)30)24(31)17-10-11-23(27-14-17)29-12-3-4-13-29;22-18-7-3-4-14(25-18)11-26-12-16(20(27)13-8-9-19(23)24-10-13)21(28)15-5-1-2-6-17(15)26/h1-2,5-11,14,16H,3-4,12-13,15H2;1-10,12H,11H2
InChIKeyVFVSYZOFFULZKZ-UHFFFAOYSA-N
XLogP8.92
TPSA132.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.08
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one?
The IUPAC name of 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one (CID 161287003) is 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one.
What is the SMILES notation for 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one?
The canonical SMILES for 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one is O=C(c1ccc(Cl)nc1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O.O=C(c1ccc(N2CCCC2)nc1)c1cn(Cc2cccc(Br)n2)c2ccccc2c1=O.
What is the InChIKey of 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one?
The InChIKey is VFVSYZOFFULZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O2.C21H13BrClN3O2/c26-22-9-5-6-18(28-22)15-30-16-20(25(32)19-7-1-2-8-21(19)30)24(31)17-10-11-23(27-14-17)29-12-3-4-13-29;22-18-7-3-4-14(25-18)11-26-12-16(20(27)13-8-9-19(23)24-10-13)21(28)15-5-1-2-6-17(15)26/h1-2,5-11,14,16H,3-4,12-13,15H2;1-10,12H,11H2.
What are the key properties of 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one?
1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one has a molecular weight of 944.08 g/mol, XLogP of 8.92, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2-pyridinyl)methyl]-3-(6-chloropyridine-3-carbonyl)quinolin-4-one;1-[(6-bromo-2-pyridinyl)methyl]-3-(6-pyrrolidin-1-ylpyridine-3-carbonyl)quinolin-4-one is sourced from PubChem (CID 161287003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).