2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione

C14H17N3O2 — CID 104976649

IUPAC2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione
SMILESC[C@H]1CN(CN2C(=O)c3ccccc3C2=O)CCN1
InChIInChI=1S/C14H17N3O2/c1-10-8-16(7-6-15-10)9-17-13(18)11-4-2-3-5-12(11)14(17)19/h2-5,10,15H,6-9H2,1H3/t10-/m0/s1
InChIKeyLGZXRLKJTRZEJV-JTQLQIEISA-N
MW259.31 g/mol
LogP0.53
Rot. Bonds2

About 2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione

2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 104976649) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione
PubChem CID104976649
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione
SMILESC[C@H]1CN(CN2C(=O)c3ccccc3C2=O)CCN1
InChIInChI=1S/C14H17N3O2/c1-10-8-16(7-6-15-10)9-17-13(18)11-4-2-3-5-12(11)14(17)19/h2-5,10,15H,6-9H2,1H3/t10-/m0/s1
InChIKeyLGZXRLKJTRZEJV-JTQLQIEISA-N
XLogP0.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.53
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-[(3-hydroxy-4-methylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 102959641
2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 79030827
2-[(3-aminopiperidin-1-yl)methyl]isoindole-1,3-dione
CID 55032217
2-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]isoindole-1,3-dione
CID 55030663
2-[(3-amino-5-methylpiperidin-1-yl)methyl]isoindole-1,3-dione
CID 79994387
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
1-benzyl-3-methylpiperazine;ethane
CID 166543639
(3S)-3-methyl-1-(2-phenylethyl)piperazine
CID 95243884
1-[(1,3-dioxoisoindol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 131197879
N-[2-[(3R)-3-methylpiperazin-1-yl]acetyl]benzamide
CID 104975759
N-benzyl-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976872
3-methyl-1-(2-phenylpropyl)piperazine
CID 65416584

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione (CID 104976649) is 2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione is C[C@H]1CN(CN2C(=O)c3ccccc3C2=O)CCN1.
What is the InChIKey of 2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is LGZXRLKJTRZEJV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-8-16(7-6-15-10)9-17-13(18)11-4-2-3-5-12(11)14(17)19/h2-5,10,15H,6-9H2,1H3/t10-/m0/s1.
What are the key properties of 2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione?
2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 259.31 g/mol, XLogP of 0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-methylpiperazin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 104976649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).