2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid

C28H23BrN4O2 — CID 5276096

IUPAC2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)nc(-c1ccc3nc(-c4ccccc4Br)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C28H23BrN4O2/c29-22-9-5-4-8-21(22)24-13-10-17-14-18(11-12-23(17)31-24)26-32-25-15-19(28(34)35)16-30-27(25)33(26)20-6-2-1-3-7-20/h4-5,8-16,20H,1-3,6-7H2,(H,34,35)
InChIKeyONVRQVWLJQSBQD-UHFFFAOYSA-N
MW527.42 g/mol
LogP7.28
Rot. Bonds4

About 2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid

2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid (PubChem CID 5276096) has the molecular formula C28H23BrN4O2 and a molecular weight of 527.42 g/mol. Its IUPAC name is 2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid
PubChem CID5276096
Molecular FormulaC28H23BrN4O2
Molecular Weight527.42 g/mol
Exact Mass526.10
IUPAC Name2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid
SMILESO=C(O)c1cnc2c(c1)nc(-c1ccc3nc(-c4ccccc4Br)ccc3c1)n2C1CCCCC1
InChIInChI=1S/C28H23BrN4O2/c29-22-9-5-4-8-21(22)24-13-10-17-14-18(11-12-23(17)31-24)26-32-25-15-19(28(34)35)16-30-27(25)33(26)20-6-2-1-3-7-20/h4-5,8-16,20H,1-3,6-7H2,(H,34,35)
InChIKeyONVRQVWLJQSBQD-UHFFFAOYSA-N
XLogP7.28
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.42
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid?
The IUPAC name of 2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid (CID 5276096) is 2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid.
What is the SMILES notation for 2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid?
The canonical SMILES for 2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid is O=C(O)c1cnc2c(c1)nc(-c1ccc3nc(-c4ccccc4Br)ccc3c1)n2C1CCCCC1.
What is the InChIKey of 2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid?
The InChIKey is ONVRQVWLJQSBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN4O2/c29-22-9-5-4-8-21(22)24-13-10-17-14-18(11-12-23(17)31-24)26-32-25-15-19(28(34)35)16-30-27(25)33(26)20-6-2-1-3-7-20/h4-5,8-16,20H,1-3,6-7H2,(H,34,35).
What are the key properties of 2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid?
2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid has a molecular weight of 527.42 g/mol, XLogP of 7.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromophenyl)quinolin-6-yl]-3-cyclohexylimidazo[4,5-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 5276096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).