5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C22H26N4O5 — CID 167734423

IUPAC5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC1C[C@H]2COC[C@@H](C1)C2NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H26N4O5/c23-14-6-12-9-31-10-13(7-14)19(12)24-8-11-1-2-15-16(5-11)22(30)26(21(15)29)17-3-4-18(27)25-20(17)28/h1-2,5,12-14,17,19,24H,3-4,6-10,23H2,(H,25,27,28)/t12-,13+,14?,17?,19?
InChIKeyRPKIPUXOPSCQQJ-WPWIGGCWSA-N
MW426.47 g/mol
LogP-0.07
Rot. Bonds4

About 5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167734423) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167734423
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESNC1C[C@H]2COC[C@@H](C1)C2NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C22H26N4O5/c23-14-6-12-9-31-10-13(7-14)19(12)24-8-11-1-2-15-16(5-11)22(30)26(21(15)29)17-3-4-18(27)25-20(17)28/h1-2,5,12-14,17,19,24H,3-4,6-10,23H2,(H,25,27,28)/t12-,13+,14?,17?,19?
InChIKeyRPKIPUXOPSCQQJ-WPWIGGCWSA-N
XLogP-0.07
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

5-[[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167716886
5-[[[(1R,3R)-3-aminocyclohexyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167727809
5-[[[(1R,5S,6R)-2-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731583
5-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167721235
2-(2,6-dioxopiperidin-3-yl)-5-[[(3-pyrrolidin-3-ylcyclobutyl)amino]methyl]isoindole-1,3-dione
CID 167726514
2-(2,6-dioxopiperidin-3-yl)-5-[[[(3R)-pyrrolidin-3-yl]amino]methyl]isoindole-1,3-dione
CID 167717864
5-[[(3-aminooxetan-3-yl)methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731483
5-[[(2-cyclopropylpiperidin-4-yl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167729615
5-[[[(1R,2R)-2-aminocyclobutyl]methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167738259
5-[[[2-(aminomethyl)cyclopentyl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167719651
5-[(3-aminoazetidin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167733813
2-(2,6-dioxopiperidin-3-yl)-5-[(piperidin-3-ylamino)methyl]isoindole-1,3-dione
CID 167728092

Frequently Asked Questions

What is the IUPAC name of 5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167734423) is 5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NC1C[C@H]2COC[C@@H](C1)C2NCc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is RPKIPUXOPSCQQJ-WPWIGGCWSA-N. The full InChI is InChI=1S/C22H26N4O5/c23-14-6-12-9-31-10-13(7-14)19(12)24-8-11-1-2-15-16(5-11)22(30)26(21(15)29)17-3-4-18(27)25-20(17)28/h1-2,5,12-14,17,19,24H,3-4,6-10,23H2,(H,25,27,28)/t12-,13+,14?,17?,19?.
What are the key properties of 5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 426.47 g/mol, XLogP of -0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(1S,5R)-7-amino-3-oxabicyclo[3.3.1]nonan-9-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167734423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).