1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone

C21H23BrN2O3 — CID 153008612

IUPAC1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone
SMILESCOc1ccc(Br)cc1C(=O)Cc1cccc(C(=O)C2CCN(C)CC2)n1
InChIInChI=1S/C21H23BrN2O3/c1-24-10-8-14(9-11-24)21(26)18-5-3-4-16(23-18)13-19(25)17-12-15(22)6-7-20(17)27-2/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyUZPMYOJKGFZUIZ-UHFFFAOYSA-N
MW431.33 g/mol
LogP3.80
Rot. Bonds6

About 1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone

1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone (PubChem CID 153008612) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone
PubChem CID153008612
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Name1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone
SMILESCOc1ccc(Br)cc1C(=O)Cc1cccc(C(=O)C2CCN(C)CC2)n1
InChIInChI=1S/C21H23BrN2O3/c1-24-10-8-14(9-11-24)21(26)18-5-3-4-16(23-18)13-19(25)17-12-15(22)6-7-20(17)27-2/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyUZPMYOJKGFZUIZ-UHFFFAOYSA-N
XLogP3.80
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone (CID 153008612) is 1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone is COc1ccc(Br)cc1C(=O)Cc1cccc(C(=O)C2CCN(C)CC2)n1.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone?
The InChIKey is UZPMYOJKGFZUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-24-10-8-14(9-11-24)21(26)18-5-3-4-16(23-18)13-19(25)17-12-15(22)6-7-20(17)27-2/h3-7,12,14H,8-11,13H2,1-2H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone?
1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone has a molecular weight of 431.33 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-2-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 153008612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).