3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H24N4O3 — CID 167728902

IUPAC3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC[C@@]12C[C@@H]1CN(Cc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C20H24N4O3/c21-10-20-6-14(20)9-23(11-20)7-12-1-2-15-13(5-12)8-24(19(15)27)16-3-4-17(25)22-18(16)26/h1-2,5,14,16H,3-4,6-11,21H2,(H,22,25,26)/t14-,16?,20-/m1/s1
InChIKeyWVKGLTJDJIIPQB-RBKVJPRLSA-N
MW368.44 g/mol
LogP0.23
Rot. Bonds4

About 3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167728902) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167728902
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNC[C@@]12C[C@@H]1CN(Cc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)C2
InChIInChI=1S/C20H24N4O3/c21-10-20-6-14(20)9-23(11-20)7-12-1-2-15-13(5-12)8-24(19(15)27)16-3-4-17(25)22-18(16)26/h1-2,5,14,16H,3-4,6-11,21H2,(H,22,25,26)/t14-,16?,20-/m1/s1
InChIKeyWVKGLTJDJIIPQB-RBKVJPRLSA-N
XLogP0.23
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[6-[[(1S,5R)-1-(aminomethyl)-3-azabicyclo[3.2.0]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167732926
3-[6-[[(3aS,7aR)-7a-(aminomethyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-2-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167718783
3-[6-[(1-amino-3-azabicyclo[3.2.1]octan-3-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167739961
3-[6-[[(3R)-3-aminopyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167741414
3-[6-[[(1S,5R)-6-amino-3-azabicyclo[3.1.1]heptan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716957
3-[6-(3,7-diazatricyclo[3.3.2.01,5]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735016
3-[6-[[(3aR,6aS)-3a,6a-dimethyl-2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731318
3-[6-[(4-amino-2-azabicyclo[2.1.1]hexan-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731464
3-[6-[(5-amino-2-azaspiro[3.4]octan-2-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167724911
3-[6-[[4-(3-aminopropyl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740272
3-[6-[amino(dideuterio)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156629005
3-[3-oxo-6-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726598

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167728902) is 3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NC[C@@]12C[C@@H]1CN(Cc1ccc3c(c1)CN(C1CCC(=O)NC1=O)C3=O)C2.
What is the InChIKey of 3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WVKGLTJDJIIPQB-RBKVJPRLSA-N. The full InChI is InChI=1S/C20H24N4O3/c21-10-20-6-14(20)9-23(11-20)7-12-1-2-15-13(5-12)8-24(19(15)27)16-3-4-17(25)22-18(16)26/h1-2,5,14,16H,3-4,6-11,21H2,(H,22,25,26)/t14-,16?,20-/m1/s1.
What are the key properties of 3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 368.44 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R,5S)-1-(aminomethyl)-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167728902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).