3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N4O3 — CID 167733949

IUPAC3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C1CCC(N)CC1
InChIInChI=1S/C21H28N4O3/c1-24(15-7-5-14(22)6-8-15)11-13-3-2-4-16-17(13)12-25(21(16)28)18-9-10-19(26)23-20(18)27/h2-4,14-15,18H,5-12,22H2,1H3,(H,23,26,27)
InChIKeyKKKQDJIOJDATOA-UHFFFAOYSA-N
MW384.48 g/mol
LogP1.15
Rot. Bonds4

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

3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167733949) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167733949
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCN(Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C1CCC(N)CC1
InChIInChI=1S/C21H28N4O3/c1-24(15-7-5-14(22)6-8-15)11-13-3-2-4-16-17(13)12-25(21(16)28)18-9-10-19(26)23-20(18)27/h2-4,14-15,18H,5-12,22H2,1H3,(H,23,26,27)
InChIKeyKKKQDJIOJDATOA-UHFFFAOYSA-N
XLogP1.15
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[[methyl(pyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726173
3-[7-[[(1-amino-2-methylpropan-2-yl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715034
3-[7-[(4-amino-N-methylanilino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727583
3-[7-[[methyl-[(1R,2R)-2-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736040
3-[7-[[2-aminobutyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728703
3-[7-[[2-aminoethyl(cyclopropylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717060
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[6-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728903
3-[7-[[azetidin-3-yl(cyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726043
3-[7-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724416
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-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732257

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167733949) is 3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CN(Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C1CCC(N)CC1.
What is the InChIKey of 3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is KKKQDJIOJDATOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-24(15-7-5-14(22)6-8-15)11-13-3-2-4-16-17(13)12-25(21(16)28)18-9-10-19(26)23-20(18)27/h2-4,14-15,18H,5-12,22H2,1H3,(H,23,26,27).
What are the key properties of 3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 384.48 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[(4-aminocyclohexyl)-methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167733949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).