3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H28N4O3 — CID 167733482

IUPAC3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNC4CCNC4Cc4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H28N4O3/c30-23-9-8-22(24(31)28-23)29-15-18-12-17(6-7-19(18)25(29)32)14-27-20-10-11-26-21(20)13-16-4-2-1-3-5-16/h1-7,12,20-22,26-27H,8-11,13-15H2,(H,28,30,31)
InChIKeyPBNYGYAFLACMDI-UHFFFAOYSA-N
MW432.52 g/mol
LogP1.51
Rot. Bonds6

About 3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167733482) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167733482
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CNC4CCNC4Cc4ccccc4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C25H28N4O3/c30-23-9-8-22(24(31)28-23)29-15-18-12-17(6-7-19(18)25(29)32)14-27-20-10-11-26-21(20)13-16-4-2-1-3-5-16/h1-7,12,20-22,26-27H,8-11,13-15H2,(H,28,30,31)
InChIKeyPBNYGYAFLACMDI-UHFFFAOYSA-N
XLogP1.51
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[[(2S,3R)-2-methylpyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722165
3-[3-oxo-6-[[[(1R,2R)-2-phenylmethoxycyclohexyl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960604
3-[6-[[[(3R,4S)-3-hydroxypiperidin-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736321
3-[6-[[[(3R,4R)-4-hydroxypyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721659
3-[6-[[[(1R,2R)-2-aminocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724206
3-[6-[[[(2S)-2-bicyclo[2.2.2]octanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960626
3-[6-[[[(3R,4S)-4-fluoropyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718776
3-[6-(2-benzylpiperidin-4-yl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293460
3-[6-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-[[[3-(methylaminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736958
3-[6-[[[(1R,2S)-2-methoxycyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960686
3-[6-[[[(1R,2R)-2-amino-4,4-difluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727638

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167733482) is 3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CNC4CCNC4Cc4ccccc4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PBNYGYAFLACMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c30-23-9-8-22(24(31)28-23)29-15-18-12-17(6-7-19(18)25(29)32)14-27-20-10-11-26-21(20)13-16-4-2-1-3-5-16/h1-7,12,20-22,26-27H,8-11,13-15H2,(H,28,30,31).
What are the key properties of 3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 432.52 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(2-benzylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167733482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).