5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid

C22H21BrN2O4 — CID 152683797

IUPAC5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid
SMILESCC(C)c1nc(C(C)C)c(C(=O)Oc2ccc3cccc(Br)c3n2)cc1C(=O)O
InChIInChI=1S/C22H21BrN2O4/c1-11(2)18-14(21(26)27)10-15(19(25-18)12(3)4)22(28)29-17-9-8-13-6-5-7-16(23)20(13)24-17/h5-12H,1-4H3,(H,26,27)
InChIKeyZOCNNMBGQWIACP-UHFFFAOYSA-N
MW457.32 g/mol
LogP5.56
Rot. Bonds5

About 5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid

5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid (PubChem CID 152683797) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is 5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid
PubChem CID152683797
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC Name5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid
SMILESCC(C)c1nc(C(C)C)c(C(=O)Oc2ccc3cccc(Br)c3n2)cc1C(=O)O
InChIInChI=1S/C22H21BrN2O4/c1-11(2)18-14(21(26)27)10-15(19(25-18)12(3)4)22(28)29-17-9-8-13-6-5-7-16(23)20(13)24-17/h5-12H,1-4H3,(H,26,27)
InChIKeyZOCNNMBGQWIACP-UHFFFAOYSA-N
XLogP5.56
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.32
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid (CID 152683797) is 5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid is CC(C)c1nc(C(C)C)c(C(=O)Oc2ccc3cccc(Br)c3n2)cc1C(=O)O.
What is the InChIKey of 5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid?
The InChIKey is ZOCNNMBGQWIACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4/c1-11(2)18-14(21(26)27)10-15(19(25-18)12(3)4)22(28)29-17-9-8-13-6-5-7-16(23)20(13)24-17/h5-12H,1-4H3,(H,26,27).
What are the key properties of 5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid?
5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid has a molecular weight of 457.32 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-bromoquinolin-2-yl)oxycarbonyl-2,6-di(propan-2-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 152683797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).