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

C21H26N4O3 — CID 167738000

IUPAC3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNCC=C4CCNCC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O3/c26-19-4-3-18(20(27)24-19)25-13-16-2-1-15(11-17(16)21(25)28)12-23-10-7-14-5-8-22-9-6-14/h1-2,7,11,18,22-23H,3-6,8-10,12-13H2,(H,24,26,27)
InChIKeyZIZPSGZRCJIXJQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP0.85
Rot. Bonds5

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

3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167738000) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167738000
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CNCC=C4CCNCC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C21H26N4O3/c26-19-4-3-18(20(27)24-19)25-13-16-2-1-15(11-17(16)21(25)28)12-23-10-7-14-5-8-22-9-6-14/h1-2,7,11,18,22-23H,3-6,8-10,12-13H2,(H,24,26,27)
InChIKeyZIZPSGZRCJIXJQ-UHFFFAOYSA-N
XLogP0.85
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[(azepan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715327
3-[5-[(3-azaspiro[5.5]undecan-9-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730885
3-[5-[[(5,5-difluoroazepan-4-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715322
3-[5-[[(4-ethylpiperidin-4-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741296
3-[5-[[(4-methylpiperidin-3-yl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722415
3-[5-[[(1-aminocycloheptyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725922
3-[3-oxo-5-[[[(3R)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740508
3-[5-[[(1-aminocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167725102
3-[5-[[[(2S)-2-amino-2-cyclopropylethyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736708
3-[5-[[[4-(2-aminopropyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723315
3-[3-oxo-5-[[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735264
3-[3-oxo-5-[[(4-piperidin-4-yl-1,3-oxazol-2-yl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167738643

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167738000) is 3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CNCC=C4CCNCC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ZIZPSGZRCJIXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-19-4-3-18(20(27)24-19)25-13-16-2-1-15(11-17(16)21(25)28)12-23-10-7-14-5-8-22-9-6-14/h1-2,7,11,18,22-23H,3-6,8-10,12-13H2,(H,24,26,27).
What are the key properties of 3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 382.46 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-5-[(2-piperidin-4-ylideneethylamino)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167738000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).