3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O4 — CID 167735807

IUPAC3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C1(O)CCNCC1
InChIInChI=1S/C21H28N4O4/c1-13(21(29)6-8-22-9-7-21)23-11-14-2-3-15-12-25(20(28)16(15)10-14)17-4-5-18(26)24-19(17)27/h2-3,10,13,17,22-23,29H,4-9,11-12H2,1H3,(H,24,26,27)
InChIKeyZNQBFHIWIUHIOJ-UHFFFAOYSA-N
MW400.48 g/mol
LogP0.04
Rot. Bonds5

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

3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167735807) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167735807
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC(NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C1(O)CCNCC1
InChIInChI=1S/C21H28N4O4/c1-13(21(29)6-8-22-9-7-21)23-11-14-2-3-15-12-25(20(28)16(15)10-14)17-4-5-18(26)24-19(17)27/h2-3,10,13,17,22-23,29H,4-9,11-12H2,1H3,(H,24,26,27)
InChIKeyZNQBFHIWIUHIOJ-UHFFFAOYSA-N
XLogP0.04
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

3-[5-[[1-(3-hydroxypyrrolidin-3-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721096
3-[5-[[(4-ethylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741296
3-[5-[[1-(methylamino)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733544
3-[5-[[[4-(methoxymethyl)piperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739168
3-[5-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730885
3-[3-oxo-5-[(1-piperidin-2-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742052
3-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732964
3-[5-[[[3-(methoxymethyl)pyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714397
3-[5-[(1-oxa-8-azaspiro[4.5]decan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717311
3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715322
3-[5-[[(2-amino-1-cyclopropylethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727087
3-[5-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167735807) is 3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2)C1(O)CCNCC1.
What is the InChIKey of 3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZNQBFHIWIUHIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-13(21(29)6-8-22-9-7-21)23-11-14-2-3-15-12-25(20(28)16(15)10-14)17-4-5-18(26)24-19(17)27/h2-3,10,13,17,22-23,29H,4-9,11-12H2,1H3,(H,24,26,27).
What are the key properties of 3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(4-hydroxypiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167735807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).