3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C24H26N4O3 — CID 167742572

IUPAC3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1(c2cccc(NCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)CCC1
InChIInChI=1S/C24H26N4O3/c25-24(10-3-11-24)16-5-2-6-17(12-16)26-13-15-4-1-7-18-19(15)14-28(23(18)31)20-8-9-21(29)27-22(20)30/h1-2,4-7,12,20,26H,3,8-11,13-14,25H2,(H,27,29,30)
InChIKeyQFYJTOUCQQBDBC-UHFFFAOYSA-N
MW418.50 g/mol
LogP2.40
Rot. Bonds5

About 3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167742572) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167742572
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC1(c2cccc(NCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)CCC1
InChIInChI=1S/C24H26N4O3/c25-24(10-3-11-24)16-5-2-6-17(12-16)26-13-15-4-1-7-18-19(15)14-28(23(18)31)20-8-9-21(29)27-22(20)30/h1-2,4-7,12,20,26H,3,8-11,13-14,25H2,(H,27,29,30)
InChIKeyQFYJTOUCQQBDBC-UHFFFAOYSA-N
XLogP2.40
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[[(2-amino-4-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742587
3-[7-[[(1-amino-4,4-difluorocyclohexyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721807
3-[7-[[(3-amino-2,3-dihydro-1H-inden-5-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720124
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[7-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741257
3-[7-[[[1-(2-aminoethyl)pyrazol-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729422
3-[7-[[(3-amino-2,2-difluoropropyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715676
3-[7-[[(4-amino-2-methylidenebutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731522
3-[7-[[(2-amino-2-methylbutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722046
3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718172
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
3-[7-[[4-(3-aminopyrrolidin-1-yl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722546

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167742572) is 3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC1(c2cccc(NCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c2)CCC1.
What is the InChIKey of 3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QFYJTOUCQQBDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c25-24(10-3-11-24)16-5-2-6-17(12-16)26-13-15-4-1-7-18-19(15)14-28(23(18)31)20-8-9-21(29)27-22(20)30/h1-2,4-7,12,20,26H,3,8-11,13-14,25H2,(H,27,29,30).
What are the key properties of 3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 418.50 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[3-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167742572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).