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

C21H22N4O3 — CID 87054268

IUPAC1,3-benzodioxol-5-yl-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone
SMILESCCCn1c(C2CCN(C(=O)c3ccc4c(c3)OCO4)C2)nc2cccnc21
InChIInChI=1S/C21H22N4O3/c1-2-9-25-19(23-16-4-3-8-22-20(16)25)15-7-10-24(12-15)21(26)14-5-6-17-18(11-14)28-13-27-17/h3-6,8,11,15H,2,7,9-10,12-13H2,1H3
InChIKeyHRGOYIZECIZWQD-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.20
Rot. Bonds4

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

1,3-benzodioxol-5-yl-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 87054268) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone
PubChem CID87054268
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name1,3-benzodioxol-5-yl-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone
SMILESCCCn1c(C2CCN(C(=O)c3ccc4c(c3)OCO4)C2)nc2cccnc21
InChIInChI=1S/C21H22N4O3/c1-2-9-25-19(23-16-4-3-8-22-20(16)25)15-7-10-24(12-15)21(26)14-5-6-17-18(11-14)28-13-27-17/h3-6,8,11,15H,2,7,9-10,12-13H2,1H3
InChIKeyHRGOYIZECIZWQD-UHFFFAOYSA-N
XLogP3.20
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone (CID 87054268) is 1,3-benzodioxol-5-yl-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone is CCCn1c(C2CCN(C(=O)c3ccc4c(c3)OCO4)C2)nc2cccnc21.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HRGOYIZECIZWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-9-25-19(23-16-4-3-8-22-20(16)25)15-7-10-24(12-15)21(26)14-5-6-17-18(11-14)28-13-27-17/h3-6,8,11,15H,2,7,9-10,12-13H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 378.43 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[3-(3-propylimidazo[4,5-b]pyridin-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 87054268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).