3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H29N5O4 — CID 167722413

IUPAC3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1COC[C@H]1N1CCN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C22H29N5O4/c23-17-12-31-13-19(17)26-7-5-25(6-8-26)10-14-1-2-15-11-27(22(30)16(15)9-14)18-3-4-20(28)24-21(18)29/h1-2,9,17-19H,3-8,10-13,23H2,(H,24,28,29)/t17-,18?,19-/m1/s1
InChIKeyWENUIRJXKDTKCB-ZYYFHIKCSA-N
MW427.51 g/mol
LogP-0.71
Rot. Bonds4

About 3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167722413) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is 3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167722413
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Name3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1COC[C@H]1N1CCN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C22H29N5O4/c23-17-12-31-13-19(17)26-7-5-25(6-8-26)10-14-1-2-15-11-27(22(30)16(15)9-14)18-3-4-20(28)24-21(18)29/h1-2,9,17-19H,3-8,10-13,23H2,(H,24,28,29)/t17-,18?,19-/m1/s1
InChIKeyWENUIRJXKDTKCB-ZYYFHIKCSA-N
XLogP-0.71
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-[(3-aminoazetidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734218
3-[5-[[4-(3-aminooxetan-3-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731304
3-[5-[[4-(4-aminophenyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723188
3-[5-[[4-(5-aminopentyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730458
3-[6-[[4-[(1R,2S)-2-(aminomethyl)cyclohexyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730493
3-[5-[[4-(1-amino-2-methylpropan-2-yl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732277
3-[5-[[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737382
3-[5-[[4-(3-amino-3-methylbutyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714658
3-[5-[[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737171
3-[6-[[4-(4-aminocyclohexyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715037
3-[5-[(6-amino-3-azabicyclo[3.2.0]heptan-3-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723843
3-[5-[[(2S,3S)-3-amino-2-methylpyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735833

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167722413) is 3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is N[C@@H]1COC[C@H]1N1CCN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1.
What is the InChIKey of 3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WENUIRJXKDTKCB-ZYYFHIKCSA-N. The full InChI is InChI=1S/C22H29N5O4/c23-17-12-31-13-19(17)26-7-5-25(6-8-26)10-14-1-2-15-11-27(22(30)16(15)9-14)18-3-4-20(28)24-21(18)29/h1-2,9,17-19H,3-8,10-13,23H2,(H,24,28,29)/t17-,18?,19-/m1/s1.
What are the key properties of 3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 427.51 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-[(3S,4S)-4-aminooxolan-3-yl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167722413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).