3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C25H28N4O3 — CID 167718172

IUPAC3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1CC[C@@H](c2ccc(NCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)C1
InChIInChI=1S/C25H28N4O3/c26-18-7-4-16(12-18)15-5-8-19(9-6-15)27-13-17-2-1-3-20-21(17)14-29(25(20)32)22-10-11-23(30)28-24(22)31/h1-3,5-6,8-9,16,18,22,27H,4,7,10-14,26H2,(H,28,30,31)/t16-,18-,22?/m1/s1
InChIKeyYVXSLCUTNWXGHI-DVLOMUPFSA-N
MW432.52 g/mol
LogP2.65
Rot. Bonds5

About 3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167718172) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167718172
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESN[C@@H]1CC[C@@H](c2ccc(NCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)C1
InChIInChI=1S/C25H28N4O3/c26-18-7-4-16(12-18)15-5-8-19(9-6-15)27-13-17-2-1-3-20-21(17)14-29(25(20)32)22-10-11-23(30)28-24(22)31/h1-3,5-6,8-9,16,18,22,27H,4,7,10-14,26H2,(H,28,30,31)/t16-,18-,22?/m1/s1
InChIKeyYVXSLCUTNWXGHI-DVLOMUPFSA-N
XLogP2.65
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-[7-[[4-[(1R)-1-aminoethyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741257
3-[7-[[4-(3-aminopyrrolidin-1-yl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722546
3-[7-[[(2-amino-4-pyridinyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742587
3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
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-[(5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736178
3-[7-[[4-(azetidin-3-yloxy)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718423
3-[7-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717357
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-(1-aminocyclobutyl)anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167742572
3-[7-[(4-amino-2-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716901

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167718172) is 3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is N[C@@H]1CC[C@@H](c2ccc(NCc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2)C1.
What is the InChIKey of 3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is YVXSLCUTNWXGHI-DVLOMUPFSA-N. The full InChI is InChI=1S/C25H28N4O3/c26-18-7-4-16(12-18)15-5-8-19(9-6-15)27-13-17-2-1-3-20-21(17)14-29(25(20)32)22-10-11-23(30)28-24(22)31/h1-3,5-6,8-9,16,18,22,27H,4,7,10-14,26H2,(H,28,30,31)/t16-,18-,22?/m1/s1.
What are the key properties of 3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 432.52 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[(1R,3R)-3-aminocyclopentyl]anilino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167718172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).