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

C27H24N4O2 — CID 11316515

IUPAC4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)cnc3ccccc23)cc1
InChIInChI=1S/C27H24N4O2/c1-4-23-30-25-16(2)13-17(3)29-26(25)31(23)15-18-9-11-19(12-10-18)24-20-7-5-6-8-22(20)28-14-21(24)27(32)33/h5-14H,4,15H2,1-3H3,(H,32,33)
InChIKeyBBIRQLGPAHOEOT-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.57
Rot. Bonds5

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

4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid (PubChem CID 11316515) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
PubChem CID11316515
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)cnc3ccccc23)cc1
InChIInChI=1S/C27H24N4O2/c1-4-23-30-25-16(2)13-17(3)29-26(25)31(23)15-18-9-11-19(12-10-18)24-20-7-5-6-8-22(20)28-14-21(24)27(32)33/h5-14H,4,15H2,1-3H3,(H,32,33)
InChIKeyBBIRQLGPAHOEOT-UHFFFAOYSA-N
XLogP5.57
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
The IUPAC name of 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid (CID 11316515) is 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid.
What is the SMILES notation for 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
The canonical SMILES for 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)cnc3ccccc23)cc1.
What is the InChIKey of 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
The InChIKey is BBIRQLGPAHOEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-4-23-30-25-16(2)13-17(3)29-26(25)31(23)15-18-9-11-19(12-10-18)24-20-7-5-6-8-22(20)28-14-21(24)27(32)33/h5-14H,4,15H2,1-3H3,(H,32,33).
What are the key properties of 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid?
4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid has a molecular weight of 436.52 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]quinoline-3-carboxylic acid is sourced from PubChem (CID 11316515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).