3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C19H24N4O2 — CID 170158044

IUPAC3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(N4CC5CCC(C4)N5)cc3C2)C(=O)N1
InChIInChI=1S/C19H24N4O2/c24-18-6-5-17(19(25)21-18)23-8-12-1-4-16(7-13(12)9-23)22-10-14-2-3-15(11-22)20-14/h1,4,7,14-15,17,20H,2-3,5-6,8-11H2,(H,21,24,25)
InChIKeyDXZAYNZANNJCRV-UHFFFAOYSA-N
MW340.43 g/mol
LogP0.75
Rot. Bonds2

About 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 170158044) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID170158044
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(N4CC5CCC(C4)N5)cc3C2)C(=O)N1
InChIInChI=1S/C19H24N4O2/c24-18-6-5-17(19(25)21-18)23-8-12-1-4-16(7-13(12)9-23)22-10-14-2-3-15(11-22)20-14/h1,4,7,14-15,17,20H,2-3,5-6,8-11H2,(H,21,24,25)
InChIKeyDXZAYNZANNJCRV-UHFFFAOYSA-N
XLogP0.75
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[5-[(3S)-3-aminopiperidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175880578
1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dihydroisoindol-5-yl]piperidine-4-carbaldehyde
CID 176695485
3-[5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 166069947
3-[5-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170158027
3-[5-[4-(azetidin-3-ylmethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175880194
3-[5-(aminomethyl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 171058791
3-[5-[4-(2-piperidin-4-ylethyl)piperazin-1-yl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 159474291
3-(5-piperidin-4-yl-1,3-dihydroisoindol-2-yl)piperidine-2,6-dione
CID 167293608
3-(3-oxo-6-pyrrolidin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166947626
3-[5-[[(3R)-piperidin-3-yl]amino]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 175880586
3-(6,7-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)piperidine-2,6-dione
CID 154688358
3-[1-hydroxy-5-(4-oxopiperidin-1-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 170564498

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 170158044) is 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(N4CC5CCC(C4)N5)cc3C2)C(=O)N1.
What is the InChIKey of 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is DXZAYNZANNJCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2/c24-18-6-5-17(19(25)21-18)23-8-12-1-4-16(7-13(12)9-23)22-10-14-2-3-15(11-22)20-14/h1,4,7,14-15,17,20H,2-3,5-6,8-11H2,(H,21,24,25).
What are the key properties of 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 340.43 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170158044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).