3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167714727

IUPAC3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNC4CC(C5CCNC5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-19-5-4-18(21(28)25-19)26-12-15-3-1-2-14(20(15)22(26)29)11-24-17-8-16(9-17)13-6-7-23-10-13/h1-3,13,16-18,23-24H,4-12H2,(H,25,27,28)
InChIKeyVBACPCGEMASUBF-UHFFFAOYSA-N
MW396.49 g/mol
LogP0.93
Rot. Bonds5

About 3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167714727) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167714727
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CNC4CC(C5CCNC5)C4)c3C2=O)C(=O)N1
InChIInChI=1S/C22H28N4O3/c27-19-5-4-18(21(28)25-19)26-12-15-3-1-2-14(20(15)22(26)29)11-24-17-8-16(9-17)13-6-7-23-10-13/h1-3,13,16-18,23-24H,4-12H2,(H,25,27,28)
InChIKeyVBACPCGEMASUBF-UHFFFAOYSA-N
XLogP0.93
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 50.93
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-[4-[(azepan-3-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716560
3-[4-[[[(3S,5S)-5-hydroxypiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718107
3-[4-[[(4-methylpiperidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727852
3-[4-[[(3-aminocyclopentyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739245
3-[3-oxo-4-[(3-piperidin-4-ylazetidin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167714964
3-[4-[(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-7-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715974
3-[4-[[[(1S,3R)-3-aminocyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728509
3-[4-[[(3aS,7aR)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741102
3-[4-[(3-azabicyclo[3.2.1]octan-8-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723290
3-[4-[[(2,2-dimethylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736631
3-[4-[(5-azaspiro[2.3]hexan-2-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716755
3-[4-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167714727) is 3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CNC4CC(C5CCNC5)C4)c3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VBACPCGEMASUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-19-5-4-18(21(28)25-19)26-12-15-3-1-2-14(20(15)22(26)29)11-24-17-8-16(9-17)13-6-7-23-10-13/h1-3,13,16-18,23-24H,4-12H2,(H,25,27,28).
What are the key properties of 3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167714727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).