2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one

C23H26N2O4 — CID 138621758

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(=O)N(C1CCCN(CC3COc4ccccc4O3)C1)C2
InChIInChI=1S/C23H26N2O4/c1-27-18-9-8-16-12-25(23(26)20(16)11-18)17-5-4-10-24(13-17)14-19-15-28-21-6-2-3-7-22(21)29-19/h2-3,6-9,11,17,19H,4-5,10,12-15H2,1H3
InChIKeyLWBSQELGVQLEPW-UHFFFAOYSA-N
MW394.47 g/mol
LogP2.96
Rot. Bonds4

About 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one

2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one (PubChem CID 138621758) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one
PubChem CID138621758
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)C(=O)N(C1CCCN(CC3COc4ccccc4O3)C1)C2
InChIInChI=1S/C23H26N2O4/c1-27-18-9-8-16-12-25(23(26)20(16)11-18)17-5-4-10-24(13-17)14-19-15-28-21-6-2-3-7-22(21)29-19/h2-3,6-9,11,17,19H,4-5,10,12-15H2,1H3
InChIKeyLWBSQELGVQLEPW-UHFFFAOYSA-N
XLogP2.96
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one (CID 138621758) is 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one is COc1ccc2c(c1)C(=O)N(C1CCCN(CC3COc4ccccc4O3)C1)C2.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one?
The InChIKey is LWBSQELGVQLEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-27-18-9-8-16-12-25(23(26)20(16)11-18)17-5-4-10-24(13-17)14-19-15-28-21-6-2-3-7-22(21)29-19/h2-3,6-9,11,17,19H,4-5,10,12-15H2,1H3.
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one?
2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one has a molecular weight of 394.47 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-6-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 138621758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).