2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid

C28H30N4O2 — CID 10004112

IUPAC2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid
SMILESC=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C28H30N4O2/c1-5-16-31(26(28(33)34)22-10-8-7-9-11-22)23-14-12-21(13-15-23)18-32-24(6-2)30-25-19(3)17-20(4)29-27(25)32/h5,7-15,17,26H,1,6,16,18H2,2-4H3,(H,33,34)
InChIKeyORMOZCXJOWQKKH-UHFFFAOYSA-N
MW454.57 g/mol
LogP5.48
Rot. Bonds9

About 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid

2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid (PubChem CID 10004112) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid
PubChem CID10004112
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid
SMILESC=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C28H30N4O2/c1-5-16-31(26(28(33)34)22-10-8-7-9-11-22)23-14-12-21(13-15-23)18-32-24(6-2)30-25-19(3)17-20(4)29-27(25)32/h5,7-15,17,26H,1,6,16,18H2,2-4H3,(H,33,34)
InChIKeyORMOZCXJOWQKKH-UHFFFAOYSA-N
XLogP5.48
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid?
The IUPAC name of 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid (CID 10004112) is 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid.
What is the SMILES notation for 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid?
The canonical SMILES for 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid is C=CCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid?
The InChIKey is ORMOZCXJOWQKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-5-16-31(26(28(33)34)22-10-8-7-9-11-22)23-14-12-21(13-15-23)18-32-24(6-2)30-25-19(3)17-20(4)29-27(25)32/h5,7-15,17,26H,1,6,16,18H2,2-4H3,(H,33,34).
What are the key properties of 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid?
2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid has a molecular weight of 454.57 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-N-prop-2-enylanilino]-2-phenylacetic acid is sourced from PubChem (CID 10004112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).