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

C25H28BrN3O3 — CID 71730265

IUPAC4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-oxoethyl]pyridin-2-one
SMILESCc1cc(CN(C)C(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C25H28BrN3O3/c1-17(2)28(4)14-19-5-8-23(18(3)11-19)24(30)15-29-10-9-22(12-25(29)31)32-16-21-7-6-20(26)13-27-21/h5-13,17H,14-16H2,1-4H3
InChIKeyRIRJROLCYYXILY-UHFFFAOYSA-N
MW498.42 g/mol
LogP4.62
Rot. Bonds9

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

4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-oxoethyl]pyridin-2-one (PubChem CID 71730265) has the molecular formula C25H28BrN3O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-oxoethyl]pyridin-2-one
PubChem CID71730265
Molecular FormulaC25H28BrN3O3
Molecular Weight498.42 g/mol
Exact Mass497.13
IUPAC Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-oxoethyl]pyridin-2-one
SMILESCc1cc(CN(C)C(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O
InChIInChI=1S/C25H28BrN3O3/c1-17(2)28(4)14-19-5-8-23(18(3)11-19)24(30)15-29-10-9-22(12-25(29)31)32-16-21-7-6-20(26)13-27-21/h5-13,17H,14-16H2,1-4H3
InChIKeyRIRJROLCYYXILY-UHFFFAOYSA-N
XLogP4.62
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
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-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-oxoethyl]pyridin-2-one?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-oxoethyl]pyridin-2-one (CID 71730265) is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-oxoethyl]pyridin-2-one is Cc1cc(CN(C)C(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-oxoethyl]pyridin-2-one?
The InChIKey is RIRJROLCYYXILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O3/c1-17(2)28(4)14-19-5-8-23(18(3)11-19)24(30)15-29-10-9-22(12-25(29)31)32-16-21-7-6-20(26)13-27-21/h5-13,17H,14-16H2,1-4H3.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-oxoethyl]pyridin-2-one?
4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[2-methyl-4-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-oxoethyl]pyridin-2-one has a molecular weight of 498.42 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 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-[[methyl(propan-2-yl)amino]methyl]phenyl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 71730265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).