3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate

C21H22N2O4 — CID 138687177

IUPAC3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC(C)(C)C)c1c(-c2ccccc2)ccc2cncn12
InChIInChI=1S/C21H22N2O4/c1-21(2,3)27-20(25)17(19(24)26-4)18-16(14-8-6-5-7-9-14)11-10-15-12-22-13-23(15)18/h5-13,17H,1-4H3
InChIKeyDJUZXPJWNWVLFZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.60
Rot. Bonds4

About 3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate

3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate (PubChem CID 138687177) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate
PubChem CID138687177
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC(C)(C)C)c1c(-c2ccccc2)ccc2cncn12
InChIInChI=1S/C21H22N2O4/c1-21(2,3)27-20(25)17(19(24)26-4)18-16(14-8-6-5-7-9-14)11-10-15-12-22-13-23(15)18/h5-13,17H,1-4H3
InChIKeyDJUZXPJWNWVLFZ-UHFFFAOYSA-N
XLogP3.60
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate (CID 138687177) is 3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate is COC(=O)C(C(=O)OC(C)(C)C)c1c(-c2ccccc2)ccc2cncn12.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate?
The InChIKey is DJUZXPJWNWVLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-21(2,3)27-20(25)17(19(24)26-4)18-16(14-8-6-5-7-9-14)11-10-15-12-22-13-23(15)18/h5-13,17H,1-4H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate?
3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate has a molecular weight of 366.42 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-(6-phenylimidazo[1,5-a]pyridin-5-yl)propanedioate is sourced from PubChem (CID 138687177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).