3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one

C24H21N3O5 — CID 90672093

IUPAC3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one
SMILESCC(C)=O.O=C(Cn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21)c1ccccc1
InChIInChI=1S/C21H15N3O4.C3H6O/c25-17(14-5-2-1-3-6-14)12-23-16-7-4-10-22-20(16)24(21(23)26)15-8-9-18-19(11-15)28-13-27-18;1-3(2)4/h1-11H,12-13H2;1-2H3
InChIKeyADEAEBVOCITZON-UHFFFAOYSA-N
MW431.45 g/mol
LogP3.39
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one

3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one (PubChem CID 90672093) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one
PubChem CID90672093
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one
SMILESCC(C)=O.O=C(Cn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21)c1ccccc1
InChIInChI=1S/C21H15N3O4.C3H6O/c25-17(14-5-2-1-3-6-14)12-23-16-7-4-10-22-20(16)24(21(23)26)15-8-9-18-19(11-15)28-13-27-18;1-3(2)4/h1-11H,12-13H2;1-2H3
InChIKeyADEAEBVOCITZON-UHFFFAOYSA-N
XLogP3.39
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one (CID 90672093) is 3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one is CC(C)=O.O=C(Cn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21)c1ccccc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one?
The InChIKey is ADEAEBVOCITZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4.C3H6O/c25-17(14-5-2-1-3-6-14)12-23-16-7-4-10-22-20(16)24(21(23)26)15-8-9-18-19(11-15)28-13-27-18;1-3(2)4/h1-11H,12-13H2;1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one?
3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one has a molecular weight of 431.45 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-1-phenacylimidazo[4,5-b]pyridin-2-one;propan-2-one is sourced from PubChem (CID 90672093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).