3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C19H23N3O4 — CID 175487584

IUPAC3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OC4CCCCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H23N3O4/c23-17-7-6-16(18(24)21-17)22-11-12-9-13(4-5-15(12)19(22)25)26-14-3-1-2-8-20-10-14/h4-5,9,14,16,20H,1-3,6-8,10-11H2,(H,21,23,24)
InChIKeyQGEDSKOFALSPHU-UHFFFAOYSA-N
MW357.41 g/mol
LogP0.97
Rot. Bonds3

About 3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175487584) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is 3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID175487584
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(OC4CCCCNC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C19H23N3O4/c23-17-7-6-16(18(24)21-17)22-11-12-9-13(4-5-15(12)19(22)25)26-14-3-1-2-8-20-10-14/h4-5,9,14,16,20H,1-3,6-8,10-11H2,(H,21,23,24)
InChIKeyQGEDSKOFALSPHU-UHFFFAOYSA-N
XLogP0.97
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 50.97
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-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 146300156
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391942
3-(6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;ethane
CID 153391960
3-(3-oxo-6-piperidin-4-yloxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134413864
3-(6-cyclopentyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine
CID 166468834
3-(6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine
CID 166469154
3-[6-[(3R,5R)-5-ethoxypiperidin-3-yl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166154242
3-[3-oxo-6-(2-oxocyclohexyl)oxy-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166468920
3-(6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(4-ethoxycyclohexyl)azetidine
CID 166470125
4-(azetidin-3-yl)morpholine;3-(6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 166469948
3-(6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-[4-(difluoromethoxy)phenyl]azetidine
CID 166469240
3-[6-[(1S)-2-methylcyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170104196

Frequently Asked Questions

What is the IUPAC name of 3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175487584) is 3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(OC4CCCCNC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QGEDSKOFALSPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c23-17-7-6-16(18(24)21-17)22-11-12-9-13(4-5-15(12)19(22)25)26-14-3-1-2-8-20-10-14/h4-5,9,14,16,20H,1-3,6-8,10-11H2,(H,21,23,24).
What are the key properties of 3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 357.41 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(azepan-3-yloxy)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175487584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).