5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C23H28N4O4 — CID 167728222

IUPAC5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCC1(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC2CCC1CC2
InChIInChI=1S/C23H28N4O4/c24-12-23(10-13-1-4-15(23)5-2-13)25-11-14-3-6-16-17(9-14)22(31)27(21(16)30)18-7-8-19(28)26-20(18)29/h3,6,9,13,15,18,25H,1-2,4-5,7-8,10-12,24H2,(H,26,28,29)
InChIKeyPCKOZNQRKCYLEB-UHFFFAOYSA-N
MW424.50 g/mol
LogP1.09
Rot. Bonds5

About 5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167728222) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167728222
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCC1(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC2CCC1CC2
InChIInChI=1S/C23H28N4O4/c24-12-23(10-13-1-4-15(23)5-2-13)25-11-14-3-6-16-17(9-14)22(31)27(21(16)30)18-7-8-19(28)26-20(18)29/h3,6,9,13,15,18,25H,1-2,4-5,7-8,10-12,24H2,(H,26,28,29)
InChIKeyPCKOZNQRKCYLEB-UHFFFAOYSA-N
XLogP1.09
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[[2-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718493
5-[[[(1S,5R)-3-azabicyclo[3.1.0]hexan-1-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716953
5-[[[(1R,2R,4S)-2-amino-1-bicyclo[2.2.1]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167714710
5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167719862
5-[(3-azabicyclo[4.1.0]heptan-6-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731252
5-[(3-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739570
5-[[(4-amino-2-methylbutan-2-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167737722
5-[[(4,4-difluoro-3-methylpyrrolidin-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738495
5-[(3-azabicyclo[3.1.0]hexan-1-ylmethylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726616
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128
5-[(3-azabicyclo[5.1.0]octan-7-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726409

Frequently Asked Questions

What is the IUPAC name of 5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167728222) is 5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NCC1(NCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC2CCC1CC2.
What is the InChIKey of 5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is PCKOZNQRKCYLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c24-12-23(10-13-1-4-15(23)5-2-13)25-11-14-3-6-16-17(9-14)22(31)27(21(16)30)18-7-8-19(28)26-20(18)29/h3,6,9,13,15,18,25H,1-2,4-5,7-8,10-12,24H2,(H,26,28,29).
What are the key properties of 5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 424.50 g/mol, XLogP of 1.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167728222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).