2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione

C18H22N2O4 — CID 110294886

IUPAC2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCCC(CO)C1
InChIInChI=1S/C18H22N2O4/c21-12-13-5-3-9-19(11-13)16(22)8-4-10-20-17(23)14-6-1-2-7-15(14)18(20)24/h1-2,6-7,13,21H,3-5,8-12H2
InChIKeyIUTYOZRGXKPMMW-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.29
Rot. Bonds5

About 2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione

2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione (PubChem CID 110294886) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
PubChem CID110294886
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCCC(CO)C1
InChIInChI=1S/C18H22N2O4/c21-12-13-5-3-9-19(11-13)16(22)8-4-10-20-17(23)14-6-1-2-7-15(14)18(20)24/h1-2,6-7,13,21H,3-5,8-12H2
InChIKeyIUTYOZRGXKPMMW-UHFFFAOYSA-N
XLogP1.29
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8803181
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110867879
2-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]butyl]isoindole-1,3-dione
CID 111442706
2-[11-(3-methoxypyrrolidin-1-yl)-11-oxoundecyl]isoindole-1,3-dione
CID 108754184
2-[4-(4-methoxypiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 110725297
2-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 134020573
2-[4-[4-(2-hydroxyphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 9079094
2-[4-(2-methylmorpholin-4-yl)-4-oxobutyl]isoindole-1,3-dione
CID 46674460
2-[4-[3-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 90541023
2-[4-oxo-4-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butyl]isoindole-1,3-dione
CID 55488443
methyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-1,4-diazepane-1-carboxylate
CID 110798997

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione (CID 110294886) is 2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCCC(CO)C1.
What is the InChIKey of 2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is IUTYOZRGXKPMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c21-12-13-5-3-9-19(11-13)16(22)8-4-10-20-17(23)14-6-1-2-7-15(14)18(20)24/h1-2,6-7,13,21H,3-5,8-12H2.
What are the key properties of 2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione?
2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 330.38 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 110294886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).