diethyl 2-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate

C25H28N2O4 — CID 5119966

IUPACdiethyl 2-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1nc(-c2ccc(C(C)(C)C)cc2)n2ccccc12)C(=O)OCC
InChIInChI=1S/C25H28N2O4/c1-6-30-23(28)19(24(29)31-7-2)16-20-21-10-8-9-15-27(21)22(26-20)17-11-13-18(14-12-17)25(3,4)5/h8-16H,6-7H2,1-5H3
InChIKeyLAOVLMCEHKEXMB-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.81
Rot. Bonds6

About diethyl 2-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate

diethyl 2-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate (PubChem CID 5119966) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is diethyl 2-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate
PubChem CID5119966
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Namediethyl 2-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1nc(-c2ccc(C(C)(C)C)cc2)n2ccccc12)C(=O)OCC
InChIInChI=1S/C25H28N2O4/c1-6-30-23(28)19(24(29)31-7-2)16-20-21-10-8-9-15-27(21)22(26-20)17-11-13-18(14-12-17)25(3,4)5/h8-16H,6-7H2,1-5H3
InChIKeyLAOVLMCEHKEXMB-UHFFFAOYSA-N
XLogP4.81
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate (CID 5119966) is diethyl 2-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate is CCOC(=O)C(=Cc1nc(-c2ccc(C(C)(C)C)cc2)n2ccccc12)C(=O)OCC.
What is the InChIKey of diethyl 2-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate?
The InChIKey is LAOVLMCEHKEXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-6-30-23(28)19(24(29)31-7-2)16-20-21-10-8-9-15-27(21)22(26-20)17-11-13-18(14-12-17)25(3,4)5/h8-16H,6-7H2,1-5H3.
What are the key properties of diethyl 2-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate?
diethyl 2-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate has a molecular weight of 420.51 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[3-(4-tert-butylphenyl)imidazo[1,5-a]pyridin-1-yl]methylidene]propanedioate is sourced from PubChem (CID 5119966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).