3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O4 — CID 167740401

IUPAC3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNCC1(O)CCCN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)C1
InChIInChI=1S/C21H28N4O4/c1-22-12-21(29)7-2-8-24(13-21)10-14-3-4-15-11-25(20(28)16(15)9-14)17-5-6-18(26)23-19(17)27/h3-4,9,17,22,29H,2,5-8,10-13H2,1H3,(H,23,26,27)
InChIKeyZPVAKUAGVQVJGP-UHFFFAOYSA-N
MW400.48 g/mol
LogP-0.01
Rot. Bonds5

About 3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167740401) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167740401
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNCC1(O)CCCN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)C1
InChIInChI=1S/C21H28N4O4/c1-22-12-21(29)7-2-8-24(13-21)10-14-3-4-15-11-25(20(28)16(15)9-14)17-5-6-18(26)23-19(17)27/h3-4,9,17,22,29H,2,5-8,10-13H2,1H3,(H,23,26,27)
InChIKeyZPVAKUAGVQVJGP-UHFFFAOYSA-N
XLogP-0.01
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 5-0.01
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-[5-(2,6-diazaspiro[3.5]nonan-6-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734001
3-amino-1-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]piperidine-3-carbonitrile
CID 167720573
3-[5-(1,7-diazaspiro[3.4]octan-7-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715100
3-[5-[[7-(methylamino)-5-azaspiro[2.4]heptan-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718902
3-[5-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739661
3-[5-[(3-aminoazetidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734218
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-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733099
3-[5-(3,7-diazabicyclo[3.3.1]nonan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742520
3-[5-[(4-morpholin-2-ylpiperidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729809
3-[5-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729954
3-[5-[[3-(2-aminopropan-2-yl)pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737171

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167740401) is 3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CNCC1(O)CCCN(Cc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)C1.
What is the InChIKey of 3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZPVAKUAGVQVJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-22-12-21(29)7-2-8-24(13-21)10-14-3-4-15-11-25(20(28)16(15)9-14)17-5-6-18(26)23-19(17)27/h3-4,9,17,22,29H,2,5-8,10-13H2,1H3,(H,23,26,27).
What are the key properties of 3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 400.48 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-hydroxy-3-(methylaminomethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167740401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).