6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid

C17H17BrN2O3 — CID 161129265

IUPAC6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)cc1-c1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C17H17BrN2O3/c1-19-10-12(17(22)23)16(21)9-15(19)11-4-5-14(13(18)8-11)20-6-2-3-7-20/h4-5,8-10H,2-3,6-7H2,1H3,(H,22,23)
InChIKeyULYUQWADLRKOSZ-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.11
Rot. Bonds3

About 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid

6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid (PubChem CID 161129265) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid
PubChem CID161129265
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)cc1-c1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C17H17BrN2O3/c1-19-10-12(17(22)23)16(21)9-15(19)11-4-5-14(13(18)8-11)20-6-2-3-7-20/h4-5,8-10H,2-3,6-7H2,1H3,(H,22,23)
InChIKeyULYUQWADLRKOSZ-UHFFFAOYSA-N
XLogP3.11
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid (CID 161129265) is 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid is Cn1cc(C(=O)O)c(=O)cc1-c1ccc(N2CCCC2)c(Br)c1.
What is the InChIKey of 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid?
The InChIKey is ULYUQWADLRKOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c1-19-10-12(17(22)23)16(21)9-15(19)11-4-5-14(13(18)8-11)20-6-2-3-7-20/h4-5,8-10H,2-3,6-7H2,1H3,(H,22,23).
What are the key properties of 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid?
6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid has a molecular weight of 377.24 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-pyrrolidin-1-ylphenyl)-1-methyl-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 161129265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).