2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone

C21H29N3O4 — CID 52989060

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone
SMILESCCCC1CC(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)NN1
InChIInChI=1S/C21H29N3O4/c1-2-3-16-13-17(23-22-16)21(26)24-8-6-14(7-9-24)20(25)15-4-5-18-19(12-15)28-11-10-27-18/h4-5,12,14,16-17,22-23H,2-3,6-11,13H2,1H3
InChIKeyOZDQKKJXZONEDI-UHFFFAOYSA-N
MW387.48 g/mol
LogP1.91
Rot. Bonds5

About 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone (PubChem CID 52989060) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone
PubChem CID52989060
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone
SMILESCCCC1CC(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)NN1
InChIInChI=1S/C21H29N3O4/c1-2-3-16-13-17(23-22-16)21(26)24-8-6-14(7-9-24)20(25)15-4-5-18-19(12-15)28-11-10-27-18/h4-5,12,14,16-17,22-23H,2-3,6-11,13H2,1H3
InChIKeyOZDQKKJXZONEDI-UHFFFAOYSA-N
XLogP1.91
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone (CID 52989060) is 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone is CCCC1CC(C(=O)N2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)NN1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone?
The InChIKey is OZDQKKJXZONEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-2-3-16-13-17(23-22-16)21(26)24-8-6-14(7-9-24)20(25)15-4-5-18-19(12-15)28-11-10-27-18/h4-5,12,14,16-17,22-23H,2-3,6-11,13H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone has a molecular weight of 387.48 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[1-(5-propylpyrazolidine-3-carbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 52989060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).