1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione

C23H30N2O6 — CID 22220588

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione
SMILESO=C(CC(=O)N1CCC2(CC1)OCCO2)c1ccc(N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C23H30N2O6/c26-20(17-21(27)25-11-7-23(8-12-25)30-15-16-31-23)18-1-3-19(4-2-18)24-9-5-22(6-10-24)28-13-14-29-22/h1-4H,5-17H2
InChIKeyPQVYBQXTBOEKLF-UHFFFAOYSA-N
MW430.50 g/mol
LogP1.97
Rot. Bonds4

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione (PubChem CID 22220588) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione
PubChem CID22220588
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione
SMILESO=C(CC(=O)N1CCC2(CC1)OCCO2)c1ccc(N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C23H30N2O6/c26-20(17-21(27)25-11-7-23(8-12-25)30-15-16-31-23)18-1-3-19(4-2-18)24-9-5-22(6-10-24)28-13-14-29-22/h1-4H,5-17H2
InChIKeyPQVYBQXTBOEKLF-UHFFFAOYSA-N
XLogP1.97
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione (CID 22220588) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione is O=C(CC(=O)N1CCC2(CC1)OCCO2)c1ccc(N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione?
The InChIKey is PQVYBQXTBOEKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6/c26-20(17-21(27)25-11-7-23(8-12-25)30-15-16-31-23)18-1-3-19(4-2-18)24-9-5-22(6-10-24)28-13-14-29-22/h1-4H,5-17H2.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione has a molecular weight of 430.50 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]propane-1,3-dione is sourced from PubChem (CID 22220588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).