3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C22H28N4O3 — CID 167718493

IUPAC3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC1(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC2CCC1C2
InChIInChI=1S/C22H28N4O3/c23-12-22(9-13-1-3-16(22)8-13)24-10-14-2-4-17-15(7-14)11-26(21(17)29)18-5-6-19(27)25-20(18)28/h2,4,7,13,16,18,24H,1,3,5-6,8-12,23H2,(H,25,27,28)
InChIKeyWZUUEZZJZCCHMG-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.05
Rot. Bonds5

About 3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167718493) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167718493
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCC1(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC2CCC1C2
InChIInChI=1S/C22H28N4O3/c23-12-22(9-13-1-3-16(22)8-13)24-10-14-2-4-17-15(7-14)11-26(21(17)29)18-5-6-19(27)25-20(18)28/h2,4,7,13,16,18,24H,1,3,5-6,8-12,23H2,(H,25,27,28)
InChIKeyWZUUEZZJZCCHMG-UHFFFAOYSA-N
XLogP1.05
TPSA104.53 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 ≤ 51.05
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-[5-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727819
3-[6-[(1-bicyclo[2.2.1]heptanylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168960696
3-[6-[[(3-amino-1-bicyclo[1.1.1]pentanyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724830
5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728222
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-[[[3-(aminomethyl)phenyl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730252
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylurea
CID 131740402
N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]formamide
CID 130219683
3-[6-[[[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719490
3-[6-[[[(1S,3R)-3-(aminomethyl)-3-fluorocyclopentyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735791
3-[6-[[[4-(aminomethyl)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716001

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167718493) is 3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCC1(NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC2CCC1C2.
What is the InChIKey of 3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WZUUEZZJZCCHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c23-12-22(9-13-1-3-16(22)8-13)24-10-14-2-4-17-15(7-14)11-26(21(17)29)18-5-6-19(27)25-20(18)28/h2,4,7,13,16,18,24H,1,3,5-6,8-12,23H2,(H,25,27,28).
What are the key properties of 3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 396.49 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167718493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).