1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione

C17H29N3O4 — CID 108960713

IUPAC1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione
SMILESCN1CCN(C(=O)C(C)(C)C(=O)N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C17H29N3O4/c1-16(2,15(22)20-10-8-18(3)9-11-20)14(21)19-6-4-17(5-7-19)23-12-13-24-17/h4-13H2,1-3H3
InChIKeyUHNUTVFAWYRWBB-UHFFFAOYSA-N
MW339.44 g/mol
LogP0.15
Rot. Bonds2

About 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione

1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione (PubChem CID 108960713) has the molecular formula C17H29N3O4 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione
PubChem CID108960713
Molecular FormulaC17H29N3O4
Molecular Weight339.44 g/mol
Exact Mass339.22
IUPAC Name1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione
SMILESCN1CCN(C(=O)C(C)(C)C(=O)N2CCC3(CC2)OCCO3)CC1
InChIInChI=1S/C17H29N3O4/c1-16(2,15(22)20-10-8-18(3)9-11-20)14(21)19-6-4-17(5-7-19)23-12-13-24-17/h4-13H2,1-3H3
InChIKeyUHNUTVFAWYRWBB-UHFFFAOYSA-N
XLogP0.15
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione?
The IUPAC name of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione (CID 108960713) is 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione.
What is the SMILES notation for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione?
The canonical SMILES for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione is CN1CCN(C(=O)C(C)(C)C(=O)N2CCC3(CC2)OCCO3)CC1.
What is the InChIKey of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione?
The InChIKey is UHNUTVFAWYRWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O4/c1-16(2,15(22)20-10-8-18(3)9-11-20)14(21)19-6-4-17(5-7-19)23-12-13-24-17/h4-13H2,1-3H3.
What are the key properties of 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione?
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione has a molecular weight of 339.44 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-(4-methylpiperazin-1-yl)propane-1,3-dione is sourced from PubChem (CID 108960713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).