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

C26H27N3O2 — CID 10740466

IUPAC3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C26H27N3O2/c1-4-23-28-25-17(2)14-18(3)27-26(25)29(23)16-19-10-12-21(13-11-19)22(15-24(30)31)20-8-6-5-7-9-20/h5-14,22H,4,15-16H2,1-3H3,(H,30,31)
InChIKeyRSMFWJIZTSRLNS-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.27
Rot. Bonds7

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

3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid (PubChem CID 10740466) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
PubChem CID10740466
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C26H27N3O2/c1-4-23-28-25-17(2)14-18(3)27-26(25)29(23)16-19-10-12-21(13-11-19)22(15-24(30)31)20-8-6-5-7-9-20/h5-14,22H,4,15-16H2,1-3H3,(H,30,31)
InChIKeyRSMFWJIZTSRLNS-UHFFFAOYSA-N
XLogP5.27
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid (CID 10740466) is 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
The InChIKey is RSMFWJIZTSRLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-4-23-28-25-17(2)14-18(3)27-26(25)29(23)16-19-10-12-21(13-11-19)22(15-24(30)31)20-8-6-5-7-9-20/h5-14,22H,4,15-16H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid has a molecular weight of 413.52 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 10740466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).