1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid

C20H21N5O4 — CID 50961074

IUPAC1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCCC1=NOC(Cn2c(=O)n(CCc3ccccn3)c3ncc(C(=O)O)cc32)C1
InChIInChI=1S/C20H21N5O4/c1-2-14-10-16(29-23-14)12-25-17-9-13(19(26)27)11-22-18(17)24(20(25)28)8-6-15-5-3-4-7-21-15/h3-5,7,9,11,16H,2,6,8,10,12H2,1H3,(H,26,27)
InChIKeyRVMFZNVIRNBHQI-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.09
Rot. Bonds7

About 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid

1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 50961074) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID50961074
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid
SMILESCCC1=NOC(Cn2c(=O)n(CCc3ccccn3)c3ncc(C(=O)O)cc32)C1
InChIInChI=1S/C20H21N5O4/c1-2-14-10-16(29-23-14)12-25-17-9-13(19(26)27)11-22-18(17)24(20(25)28)8-6-15-5-3-4-7-21-15/h3-5,7,9,11,16H,2,6,8,10,12H2,1H3,(H,26,27)
InChIKeyRVMFZNVIRNBHQI-UHFFFAOYSA-N
XLogP2.09
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid (CID 50961074) is 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid is CCC1=NOC(Cn2c(=O)n(CCc3ccccn3)c3ncc(C(=O)O)cc32)C1.
What is the InChIKey of 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is RVMFZNVIRNBHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-2-14-10-16(29-23-14)12-25-17-9-13(19(26)27)11-22-18(17)24(20(25)28)8-6-15-5-3-4-7-21-15/h3-5,7,9,11,16H,2,6,8,10,12H2,1H3,(H,26,27).
What are the key properties of 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid?
1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 395.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-2-oxo-3-(2-pyridin-2-ylethyl)imidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 50961074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).