3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one

C20H31N3O2 — CID 118947338

IUPAC3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one
SMILESCCC1(CC)CC(CCCN2CCN(c3ccccn3)CC2)OC1=O
InChIInChI=1S/C20H31N3O2/c1-3-20(4-2)16-17(25-19(20)24)8-7-11-22-12-14-23(15-13-22)18-9-5-6-10-21-18/h5-6,9-10,17H,3-4,7-8,11-16H2,1-2H3
InChIKeyKNGQYNPOAHUZHO-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.11
Rot. Bonds7

About 3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one

3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one (PubChem CID 118947338) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one.

Molecular Properties

Compound Name3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one
PubChem CID118947338
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one
SMILESCCC1(CC)CC(CCCN2CCN(c3ccccn3)CC2)OC1=O
InChIInChI=1S/C20H31N3O2/c1-3-20(4-2)16-17(25-19(20)24)8-7-11-22-12-14-23(15-13-22)18-9-5-6-10-21-18/h5-6,9-10,17H,3-4,7-8,11-16H2,1-2H3
InChIKeyKNGQYNPOAHUZHO-UHFFFAOYSA-N
XLogP3.11
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one?
The IUPAC name of 3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one (CID 118947338) is 3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one.
What is the SMILES notation for 3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one?
The canonical SMILES for 3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one is CCC1(CC)CC(CCCN2CCN(c3ccccn3)CC2)OC1=O.
What is the InChIKey of 3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one?
The InChIKey is KNGQYNPOAHUZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-3-20(4-2)16-17(25-19(20)24)8-7-11-22-12-14-23(15-13-22)18-9-5-6-10-21-18/h5-6,9-10,17H,3-4,7-8,11-16H2,1-2H3.
What are the key properties of 3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one?
3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one has a molecular weight of 345.49 g/mol, XLogP of 3.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]oxolan-2-one is sourced from PubChem (CID 118947338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).