3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C19H24N4O2 — CID 175906632

IUPAC3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4C5CNCC4C5)c3C2)C(=O)N1
InChIInChI=1S/C19H24N4O2/c24-18-5-4-17(19(25)21-18)22-9-12-2-1-3-13(16(12)11-22)10-23-14-6-15(23)8-20-7-14/h1-3,14-15,17,20H,4-11H2,(H,21,24,25)
InChIKeyNXHUTCWCRJNKGV-UHFFFAOYSA-N
MW340.43 g/mol
LogP0.35
Rot. Bonds3

About 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 175906632) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID175906632
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cccc(CN4C5CNCC4C5)c3C2)C(=O)N1
InChIInChI=1S/C19H24N4O2/c24-18-5-4-17(19(25)21-18)22-9-12-2-1-3-13(16(12)11-22)10-23-14-6-15(23)8-20-7-14/h1-3,14-15,17,20H,4-11H2,(H,21,24,25)
InChIKeyNXHUTCWCRJNKGV-UHFFFAOYSA-N
XLogP0.35
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175906629
3-(4-propan-2-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 130335320
3-[4-[[4-(azetidin-3-yl)piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735565
3-[7-[[(1R,5S)-3-amino-8-azabicyclo[3.2.1]octan-8-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717357
3-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170158027
3-[4-[2-(methylamino)ethylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175697338
3-[4-(3-aminopropoxy)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175855337
3-[4-(4,8-diazabicyclo[5.1.0]octan-8-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167719888
3-[3-oxo-4-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740666
3-[4-[[4-(chloromethyl)phenyl]methylamino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 151513636
3-[4-[[4-[(3-oxopiperazin-1-yl)methyl]phenyl]methoxy]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 134240435
3-[4-(4-piperazin-1-ylbutylamino)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 154639394

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 175906632) is 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cccc(CN4C5CNCC4C5)c3C2)C(=O)N1.
What is the InChIKey of 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NXHUTCWCRJNKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c24-18-5-4-17(19(25)21-18)22-9-12-2-1-3-13(16(12)11-22)10-23-14-6-15(23)8-20-7-14/h1-3,14-15,17,20H,4-11H2,(H,21,24,25).
What are the key properties of 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 340.43 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,6-diazabicyclo[3.1.1]heptan-6-ylmethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175906632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).