5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)

C49H53N9O9 — CID 88502599

IUPAC5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)
SMILESCC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O.CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O.CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
InChIInChI=1S/2C17H17N3O3.C15H19N3O3/c2*1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13;1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h2*4-9H,1-3H3,(H,21,22)(H,19,20,23);6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)
InChIKeyAJCCUDJJXMHATR-UHFFFAOYSA-N
MW912.02 g/mol
LogP6.08
Rot. Bonds10

About 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)

5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid) (PubChem CID 88502599) has the molecular formula C49H53N9O9 and a molecular weight of 912.02 g/mol. Its IUPAC name is 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid).

Molecular Properties

Compound Name5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)
PubChem CID88502599
Molecular FormulaC49H53N9O9
Molecular Weight912.02 g/mol
Exact Mass911.40
IUPAC Name5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)
SMILESCC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O.CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O.CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
InChIInChI=1S/2C17H17N3O3.C15H19N3O3/c2*1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13;1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h2*4-9H,1-3H3,(H,21,22)(H,19,20,23);6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21)
InChIKeyAJCCUDJJXMHATR-UHFFFAOYSA-N
XLogP6.08
TPSA274.95 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500912.02
LogP ≤ 56.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)?
The IUPAC name of 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid) (CID 88502599) is 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid).
What is the SMILES notation for 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)?
The canonical SMILES for 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid) is CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O.CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O.CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1.
What is the InChIKey of 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)?
The InChIKey is AJCCUDJJXMHATR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H17N3O3.C15H19N3O3/c2*1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13;1-5-9-6-10(13(19)20)11(16-7-9)12-17-14(21)15(4,18-12)8(2)3/h2*4-9H,1-3H3,(H,21,22)(H,19,20,23);6-8H,5H2,1-4H3,(H,19,20)(H,17,18,21).
What are the key properties of 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid)?
5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid) has a molecular weight of 912.02 g/mol, XLogP of 6.08, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid;bis(2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid) is sourced from PubChem (CID 88502599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).