diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate

C26H33N3O4 — CID 10647248

IUPACdiethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIInChI=1S/C26H33N3O4/c1-7-21-28-23-16(4)14-17(5)27-24(23)29(21)15-19-10-12-20(13-11-19)18(6)22(25(30)32-8-2)26(31)33-9-3/h10-14,18,22H,7-9,15H2,1-6H3
InChIKeyVXBKORZFMUTLQM-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.50
Rot. Bonds9

About diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate

diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate (PubChem CID 10647248) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate
PubChem CID10647248
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Namediethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIInChI=1S/C26H33N3O4/c1-7-21-28-23-16(4)14-17(5)27-24(23)29(21)15-19-10-12-20(13-11-19)18(6)22(25(30)32-8-2)26(31)33-9-3/h10-14,18,22H,7-9,15H2,1-6H3
InChIKeyVXBKORZFMUTLQM-UHFFFAOYSA-N
XLogP4.50
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate?
The IUPAC name of diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate (CID 10647248) is diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C)c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1.
What is the InChIKey of diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate?
The InChIKey is VXBKORZFMUTLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-7-21-28-23-16(4)14-17(5)27-24(23)29(21)15-19-10-12-20(13-11-19)18(6)22(25(30)32-8-2)26(31)33-9-3/h10-14,18,22H,7-9,15H2,1-6H3.
What are the key properties of diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate?
diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate has a molecular weight of 451.57 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]ethyl]propanedioate is sourced from PubChem (CID 10647248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).