3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H24N4O3 — CID 167724119

IUPAC3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN[C@@H]4C[C@@H]5CN[C@H]4C5)cccc3C2=O)C(=O)N1
InChIInChI=1S/C20H24N4O3/c25-18-5-4-17(19(26)23-18)24-10-14-12(2-1-3-13(14)20(24)27)9-22-16-7-11-6-15(16)21-8-11/h1-3,11,15-17,21-22H,4-10H2,(H,23,25,26)/t11-,15+,16-,17?/m1/s1
InChIKeyPJUMZYJTPNDZOJ-HFALIKNTSA-N
MW368.44 g/mol
LogP0.29
Rot. Bonds4

About 3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167724119) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167724119
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(CN[C@@H]4C[C@@H]5CN[C@H]4C5)cccc3C2=O)C(=O)N1
InChIInChI=1S/C20H24N4O3/c25-18-5-4-17(19(26)23-18)24-10-14-12(2-1-3-13(14)20(24)27)9-22-16-7-11-6-15(16)21-8-11/h1-3,11,15-17,21-22H,4-10H2,(H,23,25,26)/t11-,15+,16-,17?/m1/s1
InChIKeyPJUMZYJTPNDZOJ-HFALIKNTSA-N
XLogP0.29
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[[[(1R,2R)-2-aminocyclopropyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167721287
4-[[[(1R,4S,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167731195
3-[7-[[[(1S,2R)-2-aminocycloheptyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735377
3-[7-[[[(2S,3R)-2-methylpyrrolidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167715937
3-[7-[(iodoamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162724516
3-[4-[(2-azabicyclo[2.2.2]octan-6-ylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740947
3-[7-[[(5-methylpyrrolidin-3-yl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733369
3-[7-[[[(4S,6S)-6-hydroxyazepan-4-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726194
3-[7-[(2-azabicyclo[3.1.0]hexan-4-ylmethylamino)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167729902
3-[3-oxo-7-[[[(2S,3R)-2-phenylpyrrolidin-3-yl]amino]methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167731478
3-[7-[[[(2S,3S)-2-methylpiperidin-3-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167736879
3-[7-[[[3-(methylamino)cyclohexyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167723419

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167724119) is 3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(CN[C@@H]4C[C@@H]5CN[C@H]4C5)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is PJUMZYJTPNDZOJ-HFALIKNTSA-N. The full InChI is InChI=1S/C20H24N4O3/c25-18-5-4-17(19(26)23-18)24-10-14-12(2-1-3-13(14)20(24)27)9-22-16-7-11-6-15(16)21-8-11/h1-3,11,15-17,21-22H,4-10H2,(H,23,25,26)/t11-,15+,16-,17?/m1/s1.
What are the key properties of 3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 368.44 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[[(1S,4R,6R)-2-azabicyclo[2.2.1]heptan-6-yl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167724119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).