3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid

C19H27BrN2O4 — CID 126582126

IUPAC3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)c(Br)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C19H27BrN2O4/c1-11(2)26-14(23)10-13-12(3)21-16(18(24)25)15(20)17(13)22-8-6-19(4,5)7-9-22/h11H,6-10H2,1-5H3,(H,24,25)
InChIKeyOFSUBMDVMLNDSY-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.97
Rot. Bonds5

About 3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid

3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid (PubChem CID 126582126) has the molecular formula C19H27BrN2O4 and a molecular weight of 427.34 g/mol. Its IUPAC name is 3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid
PubChem CID126582126
Molecular FormulaC19H27BrN2O4
Molecular Weight427.34 g/mol
Exact Mass426.12
IUPAC Name3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)c(Br)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C19H27BrN2O4/c1-11(2)26-14(23)10-13-12(3)21-16(18(24)25)15(20)17(13)22-8-6-19(4,5)7-9-22/h11H,6-10H2,1-5H3,(H,24,25)
InChIKeyOFSUBMDVMLNDSY-UHFFFAOYSA-N
XLogP3.97
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid (CID 126582126) is 3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid is Cc1nc(C(=O)O)c(Br)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C.
What is the InChIKey of 3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid?
The InChIKey is OFSUBMDVMLNDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O4/c1-11(2)26-14(23)10-13-12(3)21-16(18(24)25)15(20)17(13)22-8-6-19(4,5)7-9-22/h11H,6-10H2,1-5H3,(H,24,25).
What are the key properties of 3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid?
3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid has a molecular weight of 427.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-methyl-5-(2-oxo-2-propan-2-yloxyethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 126582126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).