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

C30H32N4O4 — CID 10649419

IUPACdiethyl 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-pyridin-4-ylmethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(c1ccncc1)c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIInChI=1S/C30H32N4O4/c1-6-24-33-27-19(4)17-20(5)32-28(27)34(24)18-21-9-11-22(12-10-21)25(23-13-15-31-16-14-23)26(29(35)37-7-2)30(36)38-8-3/h9-17H,6-8,18H2,1-5H3
InChIKeyZYRGPPFKVKSLJL-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.98
Rot. Bonds9

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

diethyl 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-pyridin-4-ylmethylidene]propanedioate (PubChem CID 10649419) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is diethyl 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-pyridin-4-ylmethylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-pyridin-4-ylmethylidene]propanedioate
PubChem CID10649419
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Namediethyl 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-pyridin-4-ylmethylidene]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(c1ccncc1)c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIInChI=1S/C30H32N4O4/c1-6-24-33-27-19(4)17-20(5)32-28(27)34(24)18-21-9-11-22(12-10-21)25(23-13-15-31-16-14-23)26(29(35)37-7-2)30(36)38-8-3/h9-17H,6-8,18H2,1-5H3
InChIKeyZYRGPPFKVKSLJL-UHFFFAOYSA-N
XLogP4.98
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-pyridin-4-ylmethylidene]propanedioate?
The IUPAC name of diethyl 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-pyridin-4-ylmethylidene]propanedioate (CID 10649419) is diethyl 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-pyridin-4-ylmethylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-pyridin-4-ylmethylidene]propanedioate?
The canonical SMILES for diethyl 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-pyridin-4-ylmethylidene]propanedioate is CCOC(=O)C(C(=O)OCC)=C(c1ccncc1)c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1.
What is the InChIKey of diethyl 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-pyridin-4-ylmethylidene]propanedioate?
The InChIKey is ZYRGPPFKVKSLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c1-6-24-33-27-19(4)17-20(5)32-28(27)34(24)18-21-9-11-22(12-10-21)25(23-13-15-31-16-14-23)26(29(35)37-7-2)30(36)38-8-3/h9-17H,6-8,18H2,1-5H3.
What are the key properties of diethyl 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-pyridin-4-ylmethylidene]propanedioate?
diethyl 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-pyridin-4-ylmethylidene]propanedioate has a molecular weight of 512.61 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-pyridin-4-ylmethylidene]propanedioate is sourced from PubChem (CID 10649419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).