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

C22H30N4O3 — CID 167742262

IUPAC3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(CCNCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)CCNCC1
InChIInChI=1S/C22H30N4O3/c1-22(7-10-23-11-8-22)9-12-24-13-15-3-2-4-16-14-26(21(29)19(15)16)17-5-6-18(27)25-20(17)28/h2-4,17,23-24H,5-14H2,1H3,(H,25,27,28)
InChIKeyOYCXPVPGDCZDPT-UHFFFAOYSA-N
MW398.51 g/mol
LogP1.32
Rot. Bonds6

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

3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167742262) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167742262
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCC1(CCNCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)CCNCC1
InChIInChI=1S/C22H30N4O3/c1-22(7-10-23-11-8-22)9-12-24-13-15-3-2-4-16-14-26(21(29)19(15)16)17-5-6-18(27)25-20(17)28/h2-4,17,23-24H,5-14H2,1H3,(H,25,27,28)
InChIKeyOYCXPVPGDCZDPT-UHFFFAOYSA-N
XLogP1.32
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]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-[3-oxo-4-[(2-piperidin-4-yloxyethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736328
3-[4-[[(3-cyclopropylpyrrolidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715012
3-[4-[[(8-amino-8-methylnonyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724734
3-[3-oxo-4-[(2-piperidin-3-ylethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732299
3-[3-oxo-4-[(3-pyrrolidin-2-ylpropylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723243
3-[4-[(1,4-dioxa-9-azaspiro[5.5]undecan-2-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729057
3-[4-[[(2,2-dimethylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736631
3-[4-[[(3-ethylazetidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720864
3-[4-[[(2-methyl-1-piperazin-1-ylpropan-2-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167734187
3-[4-[[[4-(aminomethyl)cyclohexyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722494
3-[4-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738881
3-[4-[[(4-methylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727852

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167742262) is 3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(CCNCc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3)CCNCC1.
What is the InChIKey of 3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is OYCXPVPGDCZDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-22(7-10-23-11-8-22)9-12-24-13-15-3-2-4-16-14-26(21(29)19(15)16)17-5-6-18(27)25-20(17)28/h2-4,17,23-24H,5-14H2,1H3,(H,25,27,28).
What are the key properties of 3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 398.51 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-methylpiperidin-4-yl)ethylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167742262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).