1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone

C25H22N4O4 — CID 87050821

IUPAC1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2nc3cccnc3n2C2CCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C25H22N4O4/c1-31-19-7-4-16(5-8-19)23-27-20-3-2-11-26-24(20)29(23)18-10-12-28(14-18)25(30)17-6-9-21-22(13-17)33-15-32-21/h2-9,11,13,18H,10,12,14-15H2,1H3
InChIKeyMUENIQBBJJCOIG-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.92
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 87050821) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone
PubChem CID87050821
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone
SMILESCOc1ccc(-c2nc3cccnc3n2C2CCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1
InChIInChI=1S/C25H22N4O4/c1-31-19-7-4-16(5-8-19)23-27-20-3-2-11-26-24(20)29(23)18-10-12-28(14-18)25(30)17-6-9-21-22(13-17)33-15-32-21/h2-9,11,13,18H,10,12,14-15H2,1H3
InChIKeyMUENIQBBJJCOIG-UHFFFAOYSA-N
XLogP3.92
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone (CID 87050821) is 1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone is COc1ccc(-c2nc3cccnc3n2C2CCN(C(=O)c3ccc4c(c3)OCO4)C2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone?
The InChIKey is MUENIQBBJJCOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-31-19-7-4-16(5-8-19)23-27-20-3-2-11-26-24(20)29(23)18-10-12-28(14-18)25(30)17-6-9-21-22(13-17)33-15-32-21/h2-9,11,13,18H,10,12,14-15H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 442.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[3-[2-(4-methoxyphenyl)imidazo[4,5-b]pyridin-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 87050821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).