4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H26N4O4 — CID 167726779

IUPAC4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCC12CCC(CC1)N(Cc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C22H26N4O4/c23-11-22-8-6-14(7-9-22)25(12-22)10-13-2-1-3-15-18(13)21(30)26(20(15)29)16-4-5-17(27)24-19(16)28/h1-3,14,16H,4-12,23H2,(H,24,27,28)
InChIKeyQJDSDSGQKXCQHD-UHFFFAOYSA-N
MW410.47 g/mol
LogP0.79
Rot. Bonds4

About 4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167726779) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167726779
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNCC12CCC(CC1)N(Cc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C22H26N4O4/c23-11-22-8-6-14(7-9-22)25(12-22)10-13-2-1-3-15-18(13)21(30)26(20(15)29)16-4-5-17(27)24-19(16)28/h1-3,14,16H,4-12,23H2,(H,24,27,28)
InChIKeyQJDSDSGQKXCQHD-UHFFFAOYSA-N
XLogP0.79
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(aminomethyl)-3,3-dimethylpyrrolidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720175
4-[[5-(aminomethyl)-6-azaspiro[3.4]octan-6-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724156
4-[(3-amino-3-methylazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742001
4-(11-aminoundecyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 160780057
4-[[4-(aminomethyl)-2,6-dimethylpiperidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724505
4-[[3-(2-aminoethyl)-3-hydroxyazetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720275
4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971
4-(chloromethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168870811
4-[[3-(1-aminocyclopropyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727847
4-[[[(Z)-4-aminobut-2-enyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724884
4-[[3-amino-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720121
4-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154670467

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167726779) is 4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NCC12CCC(CC1)N(Cc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2.
What is the InChIKey of 4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is QJDSDSGQKXCQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c23-11-22-8-6-14(7-9-22)25(12-22)10-13-2-1-3-15-18(13)21(30)26(20(15)29)16-4-5-17(27)24-19(16)28/h1-3,14,16H,4-12,23H2,(H,24,27,28).
What are the key properties of 4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 410.47 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(aminomethyl)-2-azabicyclo[2.2.2]octan-2-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167726779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).