4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid

C29H28N4O2 — CID 11167180

IUPAC4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
SMILESCCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)cnc3ccccc23)cc1
InChIInChI=1S/C29H28N4O2/c1-4-5-10-25-32-27-18(2)15-19(3)31-28(27)33(25)17-20-11-13-21(14-12-20)26-22-8-6-7-9-24(22)30-16-23(26)29(34)35/h6-9,11-16H,4-5,10,17H2,1-3H3,(H,34,35)
InChIKeyYTTIXITYBOTKQS-UHFFFAOYSA-N
MW464.57 g/mol
LogP6.35
Rot. Bonds7

About 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid

4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid (PubChem CID 11167180) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
PubChem CID11167180
Molecular FormulaC29H28N4O2
Molecular Weight464.57 g/mol
Exact Mass464.22
IUPAC Name4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
SMILESCCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)cnc3ccccc23)cc1
InChIInChI=1S/C29H28N4O2/c1-4-5-10-25-32-27-18(2)15-19(3)31-28(27)33(25)17-20-11-13-21(14-12-20)26-22-8-6-7-9-24(22)30-16-23(26)29(34)35/h6-9,11-16H,4-5,10,17H2,1-3H3,(H,34,35)
InChIKeyYTTIXITYBOTKQS-UHFFFAOYSA-N
XLogP6.35
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
The IUPAC name of 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid (CID 11167180) is 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
The canonical SMILES for 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid is CCCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)cnc3ccccc23)cc1.
What is the InChIKey of 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
The InChIKey is YTTIXITYBOTKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-4-5-10-25-32-27-18(2)15-19(3)31-28(27)33(25)17-20-11-13-21(14-12-20)26-22-8-6-7-9-24(22)30-16-23(26)29(34)35/h6-9,11-16H,4-5,10,17H2,1-3H3,(H,34,35).
What are the key properties of 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid has a molecular weight of 464.57 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-butyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 11167180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).