3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H31N5O3 — CID 167734187

IUPAC3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(CN1CCNCC1)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C22H31N5O3/c1-22(2,14-26-10-8-23-9-11-26)24-12-15-4-3-5-16-13-27(21(30)19(15)16)17-6-7-18(28)25-20(17)29/h3-5,17,23-24H,6-14H2,1-2H3,(H,25,28,29)
InChIKeyOZRAHHPMFGZHSA-UHFFFAOYSA-N
MW413.52 g/mol
LogP0.22
Rot. Bonds6

About 3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167734187) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167734187
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(C)(CN1CCNCC1)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C22H31N5O3/c1-22(2,14-26-10-8-23-9-11-26)24-12-15-4-3-5-16-13-27(21(30)19(15)16)17-6-7-18(28)25-20(17)29/h3-5,17,23-24H,6-14H2,1-2H3,(H,25,28,29)
InChIKeyOZRAHHPMFGZHSA-UHFFFAOYSA-N
XLogP0.22
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.22
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-[3-oxo-4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728014
3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742262
3-[3-oxo-4-[[(2-piperazin-1-yl-4-pyridinyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722222
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881
3-[3-oxo-4-[[(5-piperazin-1-yl-1,2,4-thiadiazol-3-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731198
3-[4-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888
3-[4-(4,7-diazaspiro[2.6]nonan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717012
3-[4-[[(2,2-dimethylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736631
3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714964
3-[4-[[(2-amino-2-methylbutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739062
3-[4-[[(8-amino-8-methylnonyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724734
3-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167734187) is 3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(CN1CCNCC1)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OZRAHHPMFGZHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-22(2,14-26-10-8-23-9-11-26)24-12-15-4-3-5-16-13-27(21(30)19(15)16)17-6-7-18(28)25-20(17)29/h3-5,17,23-24H,6-14H2,1-2H3,(H,25,28,29).
What are the key properties of 3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 413.52 g/mol, XLogP of 0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167734187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).