4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one

C22H22BrN3O3 — CID 71730135

IUPAC4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one
SMILESCNCc1ccc(C(=O)Cn2ccc(OCc3ccc(Br)cn3)cc2=O)c(C)c1
InChIInChI=1S/C22H22BrN3O3/c1-15-9-16(11-24-2)3-6-20(15)21(27)13-26-8-7-19(10-22(26)28)29-14-18-5-4-17(23)12-25-18/h3-10,12,24H,11,13-14H2,1-2H3
InChIKeyLLBHMWYKUYPFKJ-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.50
Rot. Bonds8

About 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one

4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one (PubChem CID 71730135) has the molecular formula C22H22BrN3O3 and a molecular weight of 456.34 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one
PubChem CID71730135
Molecular FormulaC22H22BrN3O3
Molecular Weight456.34 g/mol
Exact Mass455.08
IUPAC Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one
SMILESCNCc1ccc(C(=O)Cn2ccc(OCc3ccc(Br)cn3)cc2=O)c(C)c1
InChIInChI=1S/C22H22BrN3O3/c1-15-9-16(11-24-2)3-6-20(15)21(27)13-26-8-7-19(10-22(26)28)29-14-18-5-4-17(23)12-25-18/h3-10,12,24H,11,13-14H2,1-2H3
InChIKeyLLBHMWYKUYPFKJ-UHFFFAOYSA-N
XLogP3.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one (CID 71730135) is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one is CNCc1ccc(C(=O)Cn2ccc(OCc3ccc(Br)cn3)cc2=O)c(C)c1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one?
The InChIKey is LLBHMWYKUYPFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O3/c1-15-9-16(11-24-2)3-6-20(15)21(27)13-26-8-7-19(10-22(26)28)29-14-18-5-4-17(23)12-25-18/h3-10,12,24H,11,13-14H2,1-2H3.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one?
4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one has a molecular weight of 456.34 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-(methylaminomethyl)phenyl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 71730135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).