4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one

C23H24BrN3O3 — CID 71730133

IUPAC4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one
SMILESCCNCc1ccc(C(=O)Cn2ccc(OCc3ccc(Br)cn3)cc2=O)c(C)c1
InChIInChI=1S/C23H24BrN3O3/c1-3-25-12-17-4-7-21(16(2)10-17)22(28)14-27-9-8-20(11-23(27)29)30-15-19-6-5-18(24)13-26-19/h4-11,13,25H,3,12,14-15H2,1-2H3
InChIKeyDEDPMRSYOQHWPZ-UHFFFAOYSA-N
MW470.37 g/mol
LogP3.89
Rot. Bonds9

About 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one

4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one (PubChem CID 71730133) has the molecular formula C23H24BrN3O3 and a molecular weight of 470.37 g/mol. Its IUPAC name is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one.

Molecular Properties

Compound Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one
PubChem CID71730133
Molecular FormulaC23H24BrN3O3
Molecular Weight470.37 g/mol
Exact Mass469.10
IUPAC Name4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one
SMILESCCNCc1ccc(C(=O)Cn2ccc(OCc3ccc(Br)cn3)cc2=O)c(C)c1
InChIInChI=1S/C23H24BrN3O3/c1-3-25-12-17-4-7-21(16(2)10-17)22(28)14-27-9-8-20(11-23(27)29)30-15-19-6-5-18(24)13-26-19/h4-11,13,25H,3,12,14-15H2,1-2H3
InChIKeyDEDPMRSYOQHWPZ-UHFFFAOYSA-N
XLogP3.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 53.89
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-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
The IUPAC name of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one (CID 71730133) is 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one.
What is the SMILES notation for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
The canonical SMILES for 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one is CCNCc1ccc(C(=O)Cn2ccc(OCc3ccc(Br)cn3)cc2=O)c(C)c1.
What is the InChIKey of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
The InChIKey is DEDPMRSYOQHWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O3/c1-3-25-12-17-4-7-21(16(2)10-17)22(28)14-27-9-8-20(11-23(27)29)30-15-19-6-5-18(24)13-26-19/h4-11,13,25H,3,12,14-15H2,1-2H3.
What are the key properties of 4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one?
4-[(5-bromo-2-pyridinyl)methoxy]-1-[2-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one has a molecular weight of 470.37 g/mol, XLogP of 3.89, 9 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-[4-(ethylaminomethyl)-2-methylphenyl]-2-oxoethyl]pyridin-2-one is sourced from PubChem (CID 71730133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).