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

C28H32N4O2 — CID 18950594

IUPAC5-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylpentanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(NCCCC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C28H32N4O2/c1-4-25-31-26-19(2)17-20(3)30-27(26)32(25)18-21-12-14-23(15-13-21)29-16-8-11-24(28(33)34)22-9-6-5-7-10-22/h5-7,9-10,12-15,17,24,29H,4,8,11,16,18H2,1-3H3,(H,33,34)
InChIKeyJLVDEXCQQJZLLG-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.72
Rot. Bonds10

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

5-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylpentanoic acid (PubChem CID 18950594) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 5-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylpentanoic acid.

Molecular Properties

Compound Name5-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylpentanoic acid
PubChem CID18950594
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name5-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylpentanoic acid
SMILESCCc1nc2c(C)cc(C)nc2n1Cc1ccc(NCCCC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C28H32N4O2/c1-4-25-31-26-19(2)17-20(3)30-27(26)32(25)18-21-12-14-23(15-13-21)29-16-8-11-24(28(33)34)22-9-6-5-7-10-22/h5-7,9-10,12-15,17,24,29H,4,8,11,16,18H2,1-3H3,(H,33,34)
InChIKeyJLVDEXCQQJZLLG-UHFFFAOYSA-N
XLogP5.72
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylpentanoic acid?
The IUPAC name of 5-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylpentanoic acid (CID 18950594) is 5-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylpentanoic acid.
What is the SMILES notation for 5-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylpentanoic acid?
The canonical SMILES for 5-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylpentanoic acid is CCc1nc2c(C)cc(C)nc2n1Cc1ccc(NCCCC(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 5-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylpentanoic acid?
The InChIKey is JLVDEXCQQJZLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-4-25-31-26-19(2)17-20(3)30-27(26)32(25)18-21-12-14-23(15-13-21)29-16-8-11-24(28(33)34)22-9-6-5-7-10-22/h5-7,9-10,12-15,17,24,29H,4,8,11,16,18H2,1-3H3,(H,33,34).
What are the key properties of 5-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylpentanoic acid?
5-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylpentanoic acid has a molecular weight of 456.59 g/mol, XLogP of 5.72, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]-2-phenylpentanoic acid is sourced from PubChem (CID 18950594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).