3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H26N4O4 — CID 167727805

IUPAC3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(CO)CNCCN1Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H26N4O4/c1-20(12-25)11-21-6-7-23(20)9-13-2-3-15-14(8-13)10-24(19(15)28)16-4-5-17(26)22-18(16)27/h2-3,8,16,21,25H,4-7,9-12H2,1H3,(H,22,26,27)
InChIKeyCUECDAZPHBMXJR-UHFFFAOYSA-N
MW386.45 g/mol
LogP-0.40
Rot. Bonds4

About 3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167727805) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167727805
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(CO)CNCCN1Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H26N4O4/c1-20(12-25)11-21-6-7-23(20)9-13-2-3-15-14(8-13)10-24(19(15)28)16-4-5-17(26)22-18(16)27/h2-3,8,16,21,25H,4-7,9-12H2,1H3,(H,22,26,27)
InChIKeyCUECDAZPHBMXJR-UHFFFAOYSA-N
XLogP-0.40
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(2-oxa-5,8-diazaspiro[3.5]nonan-5-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735776
3-[6-(5-oxa-2,8-diazaspiro[3.4]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728804
3-[6-[[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731318
3-[6-(1,9-diazaspiro[5.5]undecan-1-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725539
3-[6-[(2-methylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728510
3-[6-[[(2R)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731246
3-[6-[(8,8-dioxo-8λ6-thia-2,5-diazaspiro[3.5]nonan-5-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732917
3-[5-[(2,2-dimethyl-1,4-diazepan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717203
3-[6-[(2-cyclobutylpiperazin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728928
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932
3-[6-(3,7-diazatricyclo[3.3.2.01,5]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735016
3-[3-oxo-6-(spiro[3,4-dihydropyrrolo[1,2-a]pyrazine-1,3'-pyrrolidine]-2-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726226

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167727805) is 3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(CO)CNCCN1Cc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CUECDAZPHBMXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-20(12-25)11-21-6-7-23(20)9-13-2-3-15-14(8-13)10-24(19(15)28)16-4-5-17(26)22-18(16)27/h2-3,8,16,21,25H,4-7,9-12H2,1H3,(H,22,26,27).
What are the key properties of 3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 386.45 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2-(hydroxymethyl)-2-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167727805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).