6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one

C23H26N2O3 — CID 72943638

IUPAC6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
SMILESO=C1c2cc3c(cc2CN1CCC1CCN(Cc2ccccc2)CC1)OCO3
InChIInChI=1S/C23H26N2O3/c26-23-20-13-22-21(27-16-28-22)12-19(20)15-25(23)11-8-17-6-9-24(10-7-17)14-18-4-2-1-3-5-18/h1-5,12-13,17H,6-11,14-16H2
InChIKeyORGNTWLSSGISDD-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.67
Rot. Bonds5

About 6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one

6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one (PubChem CID 72943638) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one.

Molecular Properties

Compound Name6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
PubChem CID72943638
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one
SMILESO=C1c2cc3c(cc2CN1CCC1CCN(Cc2ccccc2)CC1)OCO3
InChIInChI=1S/C23H26N2O3/c26-23-20-13-22-21(27-16-28-22)12-19(20)15-25(23)11-8-17-6-9-24(10-7-17)14-18-4-2-1-3-5-18/h1-5,12-13,17H,6-11,14-16H2
InChIKeyORGNTWLSSGISDD-UHFFFAOYSA-N
XLogP3.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The IUPAC name of 6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one (CID 72943638) is 6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one.
What is the SMILES notation for 6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The canonical SMILES for 6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one is O=C1c2cc3c(cc2CN1CCC1CCN(Cc2ccccc2)CC1)OCO3.
What is the InChIKey of 6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
The InChIKey is ORGNTWLSSGISDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-23-20-13-22-21(27-16-28-22)12-19(20)15-25(23)11-8-17-6-9-24(10-7-17)14-18-4-2-1-3-5-18/h1-5,12-13,17H,6-11,14-16H2.
What are the key properties of 6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one?
6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one has a molecular weight of 378.47 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1-benzylpiperidin-4-yl)ethyl]-5H-[1,3]dioxolo[4,5-f]isoindol-7-one is sourced from PubChem (CID 72943638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).