3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O4 — CID 167716296

IUPAC3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC1(CO)CCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C21H28N4O4/c22-12-21(13-26)6-8-24(9-7-21)10-14-2-1-3-15-11-25(20(29)18(14)15)16-4-5-17(27)23-19(16)28/h1-3,16,26H,4-13,22H2,(H,23,27,28)
InChIKeyOPTQOSKRCXDOPB-UHFFFAOYSA-N
MW400.48 g/mol
LogP-0.02
Rot. Bonds5

About 3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167716296) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167716296
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC1(CO)CCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C21H28N4O4/c22-12-21(13-26)6-8-24(9-7-21)10-14-2-1-3-15-11-25(20(29)18(14)15)16-4-5-17(27)23-19(16)28/h1-3,16,26H,4-13,22H2,(H,23,27,28)
InChIKeyOPTQOSKRCXDOPB-UHFFFAOYSA-N
XLogP-0.02
TPSA115.97 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 ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881
3-[4-[[(1S,5R)-1-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715457
3-[4-[[4-(8-aminooctyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731550
3-[4-[[3-(hydroxymethyl)-3-methylpiperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724508
3-[4-[[1-(aminomethyl)-2-azabicyclo[3.2.0]heptan-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725502
3-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728566
3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735565
3-[4-(2,6-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721666
3-[4-[[(3aR,6aS)-6a-(aminomethyl)-3,3a,4,6-tetrahydro-2H-furo[2,3-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720511
3-[3-oxo-4-[[4-(piperazin-1-ylmethyl)piperidin-1-yl]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728014
3-[4-[[5-(aminomethyl)-6-azaspiro[3.4]octan-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725679
3-[4-[(3-aminoazocan-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716363

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167716296) is 3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCC1(CO)CCN(Cc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)CC1.
What is the InChIKey of 3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OPTQOSKRCXDOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c22-12-21(13-26)6-8-24(9-7-21)10-14-2-1-3-15-11-25(20(29)18(14)15)16-4-5-17(27)23-19(16)28/h1-3,16,26H,4-13,22H2,(H,23,27,28).
What are the key properties of 3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)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 -0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(aminomethyl)-4-(hydroxymethyl)piperidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167716296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).