5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C20H22N4O5 — CID 167719862

IUPAC5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCC12CC(NCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)(CO1)C2
InChIInChI=1S/C20H22N4O5/c21-9-20-7-19(8-20,10-29-20)22-6-11-1-2-12-13(5-11)18(28)24(17(12)27)14-3-4-15(25)23-16(14)26/h1-2,5,14,22H,3-4,6-10,21H2,(H,23,25,26)
InChIKeyAXBHMYYIUFICIQ-UHFFFAOYSA-N
MW398.42 g/mol
LogP-0.56
Rot. Bonds5

About 5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167719862) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167719862
Molecular FormulaC20H22N4O5
Molecular Weight398.42 g/mol
Exact Mass398.16
IUPAC Name5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCC12CC(NCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)(CO1)C2
InChIInChI=1S/C20H22N4O5/c21-9-20-7-19(8-20,10-29-20)22-6-11-1-2-12-13(5-11)18(28)24(17(12)27)14-3-4-15(25)23-16(14)26/h1-2,5,14,22H,3-4,6-10,21H2,(H,23,25,26)
InChIKeyAXBHMYYIUFICIQ-UHFFFAOYSA-N
XLogP-0.56
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

5-[[(4-amino-2-oxabicyclo[2.2.1]heptan-1-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167741759
5-[[[2-(aminomethyl)-2-bicyclo[2.2.2]octanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728222
5-[[(3-aminooxetan-3-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731483
5-[(6-azabicyclo[3.2.1]octan-1-ylamino)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720755
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-[[[5-(aminomethyl)-1,2-oxazol-3-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724422
5-[[(3-aminophenyl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738128
5-[[[(1R,2R)-2-aminocyclobutyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738259
5-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163540718
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-[[[2-(aminomethyl)-3-hydroxypropyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731493

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 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) is 5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NCC12CC(NCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)(CO1)C2.
What is the InChIKey of 5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is AXBHMYYIUFICIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c21-9-20-7-19(8-20,10-29-20)22-6-11-1-2-12-13(5-11)18(28)24(17(12)27)14-3-4-15(25)23-16(14)26/h1-2,5,14,22H,3-4,6-10,21H2,(H,23,25,26).
What are the key properties of 5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 398.42 g/mol, XLogP of -0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(aminomethyl)-2-oxabicyclo[2.1.1]hexan-4-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167719862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).