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

C33H33N3O2 — CID 10791611

IUPAC2-benzyl-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C33H33N3O2/c1-4-29-35-31-22(2)19-23(3)34-32(31)36(29)21-25-15-17-27(18-16-25)30(26-13-9-6-10-14-26)28(33(37)38)20-24-11-7-5-8-12-24/h5-19,28,30H,4,20-21H2,1-3H3,(H,37,38)
InChIKeyRIIGDQOKPPYLKG-UHFFFAOYSA-N
MW503.65 g/mol
LogP6.73
Rot. Bonds9

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

2-benzyl-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid (PubChem CID 10791611) has the molecular formula C33H33N3O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is 2-benzyl-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
PubChem CID10791611
Molecular FormulaC33H33N3O2
Molecular Weight503.65 g/mol
Exact Mass503.26
IUPAC Name2-benzyl-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C33H33N3O2/c1-4-29-35-31-22(2)19-23(3)34-32(31)36(29)21-25-15-17-27(18-16-25)30(26-13-9-6-10-14-26)28(33(37)38)20-24-11-7-5-8-12-24/h5-19,28,30H,4,20-21H2,1-3H3,(H,37,38)
InChIKeyRIIGDQOKPPYLKG-UHFFFAOYSA-N
XLogP6.73
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
The IUPAC name of 2-benzyl-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid (CID 10791611) is 2-benzyl-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-benzyl-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-benzyl-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(c2ccccc2)C(Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-benzyl-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
The InChIKey is RIIGDQOKPPYLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O2/c1-4-29-35-31-22(2)19-23(3)34-32(31)36(29)21-25-15-17-27(18-16-25)30(26-13-9-6-10-14-26)28(33(37)38)20-24-11-7-5-8-12-24/h5-19,28,30H,4,20-21H2,1-3H3,(H,37,38).
What are the key properties of 2-benzyl-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid?
2-benzyl-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid has a molecular weight of 503.65 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 10791611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).