3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C19H22N4O3 — CID 167722386

IUPAC3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN[C@@H]4[C@@H]5CN[C@H]4C5)cc3C2=O)C(=O)N1
InChIInChI=1S/C19H22N4O3/c24-16-4-3-15(18(25)22-16)23-9-11-2-1-10(5-13(11)19(23)26)7-21-17-12-6-14(17)20-8-12/h1-2,5,12,14-15,17,20-21H,3-4,6-9H2,(H,22,24,25)/t12-,14-,15?,17+/m0/s1
InChIKeyWPJGCHUVOYIGBN-LHVFUGCLSA-N
MW354.41 g/mol
LogP-0.10
Rot. Bonds4

About 3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167722386) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167722386
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(CN[C@@H]4[C@@H]5CN[C@H]4C5)cc3C2=O)C(=O)N1
InChIInChI=1S/C19H22N4O3/c24-16-4-3-15(18(25)22-16)23-9-11-2-1-10(5-13(11)19(23)26)7-21-17-12-6-14(17)20-8-12/h1-2,5,12,14-15,17,20-21H,3-4,6-9H2,(H,22,24,25)/t12-,14-,15?,17+/m0/s1
InChIKeyWPJGCHUVOYIGBN-LHVFUGCLSA-N
XLogP-0.10
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-[[[(1S,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]methylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720797
3-[5-[[[(1S,5S,6R)-2-azabicyclo[3.2.0]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167722071
3-[5-[(6-azabicyclo[3.2.1]octan-8-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167730761
3-[5-[[[(1R,5R,6R)-3-azabicyclo[3.2.2]nonan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727364
3-[3-oxo-5-[[[(3R)-piperidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740508
3-[5-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733385
3-[5-[(2-azabicyclo[2.2.2]octan-6-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724149
3-[5-[[[3-(2-aminoethyl)cyclobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167728972
3-[5-[[[(1R,2S)-2-(aminomethyl)cyclobutyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729444
3-[5-[[(3-amino-2,2,4,4-tetramethylcyclobutyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718424
3-[5-(4,8-diazatricyclo[5.2.2.02,6]undecan-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167720251
3-[3-oxo-5-[[[(2S,4R)-2-(trifluoromethyl)piperidin-4-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719026

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167722386) is 3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CN[C@@H]4[C@@H]5CN[C@H]4C5)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WPJGCHUVOYIGBN-LHVFUGCLSA-N. The full InChI is InChI=1S/C19H22N4O3/c24-16-4-3-15(18(25)22-16)23-9-11-2-1-10(5-13(11)19(23)26)7-21-17-12-6-14(17)20-8-12/h1-2,5,12,14-15,17,20-21H,3-4,6-9H2,(H,22,24,25)/t12-,14-,15?,17+/m0/s1.
What are the key properties of 3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 354.41 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[[(1S,4S,5R)-2-azabicyclo[2.1.1]hexan-5-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167722386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).