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

C21H22N4O3 — CID 95108192

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

1,3-benzodioxol-5-yl-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone (PubChem CID 95108192) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-5-yl-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone
• PubChem CID: 95108192
• Molecular Formula: C21H22N4O3
• Molecular Weight: 378.43 g/mol
• Exact Mass: 378.17
• IUPAC Name: 1,3-benzodioxol-5-yl-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone
• SMILES: CCCc1nc2cccnc2n1[C@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C21H22N4O3/c1-2-4-19-23-16-5-3-9-22-20(16)25(19)15-8-10-24(12-15)21(26)14-6-7-17-18(11-14)28-13-27-17/h3,5-7,9,11,15H,2,4,8,10,12-13H2,1H3/t15-/m0/s1
• InChIKey: PNCOGRSIXOMWOD-HNNXBMFYSA-N
• XLogP: 3.20
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone?

The IUPAC name of 1,3-benzodioxol-5-yl-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone (CID 95108192) is 1,3-benzodioxol-5-yl-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-5-yl-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-5-yl-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone is CCCc1nc2cccnc2n1[C@H]1CCN(C(=O)c2ccc3c(c2)OCO3)C1.

What is the InChIKey of 1,3-benzodioxol-5-yl-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone?

The InChIKey is PNCOGRSIXOMWOD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-2-4-19-23-16-5-3-9-22-20(16)25(19)15-8-10-24(12-15)21(26)14-6-7-17-18(11-14)28-13-27-17/h3,5-7,9,11,15H,2,4,8,10,12-13H2,1H3/t15-/m0/s1.

What are the key properties of 1,3-benzodioxol-5-yl-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone?

1,3-benzodioxol-5-yl-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-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-[(3S)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95108192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).