8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione

C23H31N3O4 — CID 10093165

IUPAC8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C23H31N3O4/c27-20-16-23(6-1-2-7-23)17-21(28)26(20)13-10-24-8-11-25(12-9-24)18-4-3-5-19-22(18)30-15-14-29-19/h3-5H,1-2,6-17H2
InChIKeyZWWUPVSGWDQSED-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.29
Rot. Bonds4

About 8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione

8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione (PubChem CID 10093165) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione
PubChem CID10093165
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione
SMILESO=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C23H31N3O4/c27-20-16-23(6-1-2-7-23)17-21(28)26(20)13-10-24-8-11-25(12-9-24)18-4-3-5-19-22(18)30-15-14-29-19/h3-5H,1-2,6-17H2
InChIKeyZWWUPVSGWDQSED-UHFFFAOYSA-N
XLogP2.29
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione (CID 10093165) is 8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione is O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of 8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
The InChIKey is ZWWUPVSGWDQSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c27-20-16-23(6-1-2-7-23)17-21(28)26(20)13-10-24-8-11-25(12-9-24)18-4-3-5-19-22(18)30-15-14-29-19/h3-5H,1-2,6-17H2.
What are the key properties of 8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione?
8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione has a molecular weight of 413.52 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 10093165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).