4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H26N4O5 — CID 167727552

IUPAC4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN(Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1(CN)CCOCC1
InChIInChI=1S/C21H26N4O5/c1-24(21(12-22)7-9-30-10-8-21)11-13-3-2-4-14-17(13)20(29)25(19(14)28)15-5-6-16(26)23-18(15)27/h2-4,15H,5-12,22H2,1H3,(H,23,26,27)
InChIKeySGENFSLDROKUCF-UHFFFAOYSA-N
MW414.46 g/mol
LogP0.03
Rot. Bonds5

About 4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167727552) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167727552
Molecular FormulaC21H26N4O5
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN(Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1(CN)CCOCC1
InChIInChI=1S/C21H26N4O5/c1-24(21(12-22)7-9-30-10-8-21)11-13-3-2-4-14-17(13)20(29)25(19(14)28)15-5-6-16(26)23-18(15)27/h2-4,15H,5-12,22H2,1H3,(H,23,26,27)
InChIKeySGENFSLDROKUCF-UHFFFAOYSA-N
XLogP0.03
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-[[methyl-(1-piperidin-2-ylcyclopropyl)amino]methyl]isoindole-1,3-dione
CID 167719477
4-[(3-amino-9-oxa-1-azaspiro[5.5]undecan-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167734134
1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-3-ethyl-1-methylurea
CID 24896343
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
2-(2,6-dioxopiperidin-3-yl)-4-methyliodanuidylisoindole-1,3-dione
CID 156883025
3-tert-butyl-1-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]methyl]-1-methylurea
CID 24895898
4-[[azetidin-3-yl(oxolan-3-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726770
4-(11-aminoundecyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 160780057
4-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154670467
4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167726779
4-[[2-(aminomethyl)-3,3-dimethylpyrrolidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720175
4-[(3-amino-3-methylazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742001

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167727552) is 4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN(Cc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1(CN)CCOCC1.
What is the InChIKey of 4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is SGENFSLDROKUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-24(21(12-22)7-9-30-10-8-21)11-13-3-2-4-14-17(13)20(29)25(19(14)28)15-5-6-16(26)23-18(15)27/h2-4,15H,5-12,22H2,1H3,(H,23,26,27).
What are the key properties of 4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 414.46 g/mol, XLogP of 0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(aminomethyl)oxan-4-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167727552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).