4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid

C26H25N5O2 — CID 10026189

IUPAC4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1cccc(-c2[nH]c(C34CCC(C(=O)O)(CC3)CC4)nc2-c2ccc3nccnc3c2)n1
InChIInChI=1S/C26H25N5O2/c1-16-3-2-4-19(29-16)22-21(17-5-6-18-20(15-17)28-14-13-27-18)30-23(31-22)25-7-10-26(11-8-25,12-9-25)24(32)33/h2-6,13-15H,7-12H2,1H3,(H,30,31)(H,32,33)
InChIKeyYIBGSDUTNZLXET-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.07
Rot. Bonds4

About 4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 10026189) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID10026189
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
SMILESCc1cccc(-c2[nH]c(C34CCC(C(=O)O)(CC3)CC4)nc2-c2ccc3nccnc3c2)n1
InChIInChI=1S/C26H25N5O2/c1-16-3-2-4-19(29-16)22-21(17-5-6-18-20(15-17)28-14-13-27-18)30-23(31-22)25-7-10-26(11-8-25,12-9-25)24(32)33/h2-6,13-15H,7-12H2,1H3,(H,30,31)(H,32,33)
InChIKeyYIBGSDUTNZLXET-UHFFFAOYSA-N
XLogP5.07
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 10026189) is 4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid is Cc1cccc(-c2[nH]c(C34CCC(C(=O)O)(CC3)CC4)nc2-c2ccc3nccnc3c2)n1.
What is the InChIKey of 4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is YIBGSDUTNZLXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-16-3-2-4-19(29-16)22-21(17-5-6-18-20(15-17)28-14-13-27-18)30-23(31-22)25-7-10-26(11-8-25,12-9-25)24(32)33/h2-6,13-15H,7-12H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid?
4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 10026189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).