3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C19H23IN4O3 — CID 134579206

IUPAC3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H](I)N1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C19H23IN4O3/c1-12(20)22-6-8-23(9-7-22)14-2-3-15-13(10-14)11-24(19(15)27)16-4-5-17(25)21-18(16)26/h2-3,10,12,16H,4-9,11H2,1H3,(H,21,25,26)/t12-,16?/m1/s1
InChIKeyOHNCHAJQXYZNSN-ZGTOLYCTSA-N
MW482.32 g/mol
LogP1.35
Rot. Bonds3

About 3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134579206) has the molecular formula C19H23IN4O3 and a molecular weight of 482.32 g/mol. Its IUPAC name is 3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134579206
Molecular FormulaC19H23IN4O3
Molecular Weight482.32 g/mol
Exact Mass482.08
IUPAC Name3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@H](I)N1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C19H23IN4O3/c1-12(20)22-6-8-23(9-7-22)14-2-3-15-13(10-14)11-24(19(15)27)16-4-5-17(25)21-18(16)26/h2-3,10,12,16H,4-9,11H2,1H3,(H,21,25,26)/t12-,16?/m1/s1
InChIKeyOHNCHAJQXYZNSN-ZGTOLYCTSA-N
XLogP1.35
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
(3S)-3-[6-(4-tert-butylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 176841784
3-[6-(4-hydroxypiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162742094
3-[6-(4-aminopiperidin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 134579838
3-[3-oxo-6-(4-piperidin-4-ylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135216805
3-[3-oxo-6-(4-pentylpiperazin-1-yl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 178099790
(3S)-3-[6-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657570
(3S)-3-[6-[4-(7-azaspiro[3.5]nonan-2-yl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171657205
3-[6-(3-tert-butyl-4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162504374
3-[3-oxo-6-[4-(3-trimethylsilylprop-2-ynyl)piperazin-1-yl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165175926
3-[6-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174279782
3-[6-(2,6-diazaspiro[3.3]heptan-2-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;methane
CID 178005351

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134579206) is 3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@H](I)N1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OHNCHAJQXYZNSN-ZGTOLYCTSA-N. The full InChI is InChI=1S/C19H23IN4O3/c1-12(20)22-6-8-23(9-7-22)14-2-3-15-13(10-14)11-24(19(15)27)16-4-5-17(25)21-18(16)26/h2-3,10,12,16H,4-9,11H2,1H3,(H,21,25,26)/t12-,16?/m1/s1.
What are the key properties of 3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 482.32 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[(1S)-1-iodoethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134579206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).