4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H26N4O4 — CID 167728557

IUPAC4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESN[C@@H]1C[C@@H]2CC[C@H]1CN(Cc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C22H26N4O4/c23-16-8-12-4-5-13(16)10-25(9-12)11-14-2-1-3-15-19(14)22(30)26(21(15)29)17-6-7-18(27)24-20(17)28/h1-3,12-13,16-17H,4-11,23H2,(H,24,27,28)/t12-,13-,16+,17?/m0/s1
InChIKeyKTDBGWMHHVAKJJ-FGLHLUCPSA-N
MW410.47 g/mol
LogP0.65
Rot. Bonds3

About 4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167728557) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167728557
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESN[C@@H]1C[C@@H]2CC[C@H]1CN(Cc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C22H26N4O4/c23-16-8-12-4-5-13(16)10-25(9-12)11-14-2-1-3-15-19(14)22(30)26(21(15)29)17-6-7-18(27)24-20(17)28/h1-3,12-13,16-17H,4-11,23H2,(H,24,27,28)/t12-,13-,16+,17?/m0/s1
InChIKeyKTDBGWMHHVAKJJ-FGLHLUCPSA-N
XLogP0.65
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

4-[(4-amino-3,5-dimethylpiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167728924
4-[(4-aminopiperidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727971
4-[[3-(1-aminocyclopropyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727847
4-[[3-(4-aminophenyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742236
4-(3,9-diazabicyclo[3.3.2]decan-3-ylmethyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167730385
4-[(3-amino-3-methylazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167742001
4-[[(3S,4R)-3-amino-4-(2-methylpyrazol-3-yl)pyrrolidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167719887
4-[[[(1R,5S,6R)-6-amino-3-bicyclo[3.2.0]heptanyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167730533
4-[[3-(2-aminoethyl)-3-hydroxyazetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167720275
4-[[3-(3-amino-2,2-dimethylpropyl)azetidin-1-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167740104
4-[(1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167723681
4-[(4-amino-2,2-dimethylpyrrolidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167734542

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167728557) is 4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is N[C@@H]1C[C@@H]2CC[C@H]1CN(Cc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2.
What is the InChIKey of 4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is KTDBGWMHHVAKJJ-FGLHLUCPSA-N. The full InChI is InChI=1S/C22H26N4O4/c23-16-8-12-4-5-13(16)10-25(9-12)11-14-2-1-3-15-19(14)22(30)26(21(15)29)17-6-7-18(27)24-20(17)28/h1-3,12-13,16-17H,4-11,23H2,(H,24,27,28)/t12-,13-,16+,17?/m0/s1.
What are the key properties of 4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 410.47 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,5S,6R)-6-amino-3-azabicyclo[3.2.2]nonan-3-yl]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167728557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).