2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride

C20H23ClN2O3 — CID 21078000

IUPAC2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
SMILESCl.O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccco1
InChIInChI=1S/C20H22N2O3.ClH/c23-18(19-6-3-11-25-19)14-21-9-7-15(8-10-21)12-22-13-16-4-1-2-5-17(16)20(22)24;/h1-6,11,15H,7-10,12-14H2;1H
InChIKeyZQBHQTVJGZAIEG-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.25
Rot. Bonds5

About 2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride

2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride (PubChem CID 21078000) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is 2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride.

Molecular Properties

Compound Name2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
PubChem CID21078000
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC Name2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
SMILESCl.O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccco1
InChIInChI=1S/C20H22N2O3.ClH/c23-18(19-6-3-11-25-19)14-21-9-7-15(8-10-21)12-22-13-16-4-1-2-5-17(16)20(22)24;/h1-6,11,15H,7-10,12-14H2;1H
InChIKeyZQBHQTVJGZAIEG-UHFFFAOYSA-N
XLogP3.25
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride with MolForge

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Related Compounds

2-[[1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077962
2-[[1-[2-(2,4-dimethylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 135128584
2-[[1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21077957
2-[4-(aminomethyl)piperidin-1-yl]-1-(furan-2-yl)ethanone;hydrochloride
CID 71644820
2-[[1-[2-(4-fluorophenyl)prop-2-enyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride
CID 21078082
2-(4-aminopiperidin-1-yl)-1-(furan-2-yl)ethanone
CID 62031487
but-2-enedioic acid;2-[[1-[2-(3-methylphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 69370600
2-(1,3-dihydroisoindol-2-yl)-1-(furan-2-yl)ethanone
CID 62206434
1-(furan-2-yl)-2-(4-propylpiperidin-1-yl)ethanone
CID 55050319
2-[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]acetamide
CID 54989522
1-(furan-2-yl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63971558
(E)-but-2-enedioic acid;2-[[1-[2-(3-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 21078051

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The IUPAC name of 2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride (CID 21078000) is 2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride.
What is the SMILES notation for 2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The canonical SMILES for 2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride is Cl.O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccco1.
What is the InChIKey of 2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
The InChIKey is ZQBHQTVJGZAIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3.ClH/c23-18(19-6-3-11-25-19)14-21-9-7-15(8-10-21)12-22-13-16-4-1-2-5-17(16)20(22)24;/h1-6,11,15H,7-10,12-14H2;1H.
What are the key properties of 2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride?
2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride has a molecular weight of 374.87 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(furan-2-yl)-2-oxoethyl]piperidin-4-yl]methyl]-3H-isoindol-1-one;hydrochloride is sourced from PubChem (CID 21078000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).