2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

C23H24N2O4 — CID 21077962

IUPAC2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N2O4/c26-20(17-5-6-21-22(11-17)29-15-28-21)14-24-9-7-16(8-10-24)12-25-13-18-3-1-2-4-19(18)23(25)27/h1-6,11,16H,7-10,12-15H2
InChIKeyKXAXUOLALJCTNR-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.97
Rot. Bonds5

About 2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one

2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (PubChem CID 21077962) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
PubChem CID21077962
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
SMILESO=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H24N2O4/c26-20(17-5-6-21-22(11-17)29-15-28-21)14-24-9-7-16(8-10-24)12-25-13-18-3-1-2-4-19(18)23(25)27/h1-6,11,16H,7-10,12-15H2
InChIKeyKXAXUOLALJCTNR-UHFFFAOYSA-N
XLogP2.97
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one with MolForge

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Related Compounds

but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69370600
2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 135128584
3-[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]-1,4-dihydroquinazolin-2-one
CID 12797985
(E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078051
2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078082
2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077957
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
5-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078239
6-bromo-2-[[1-[2-(4-fluorophenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078276
2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 94285024
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-imino-1H-isoindol-2-yl)ethanone bromide
CID 21203724

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The IUPAC name of 2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one (CID 21077962) is 2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
The InChIKey is KXAXUOLALJCTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c26-20(17-5-6-21-22(11-17)29-15-28-21)14-24-9-7-16(8-10-24)12-25-13-18-3-1-2-4-19(18)23(25)27/h1-6,11,16H,7-10,12-15H2.
What are the key properties of 2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one?
2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one has a molecular weight of 392.46 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one is sourced from PubChem (CID 21077962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).