ethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate

C24H33N3O4 — CID 11339351

IUPACethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIInChI=1S/C24H33N3O4/c1-2-31-23(30)19-7-3-4-8-20(19)26-14-11-25(12-15-26)13-16-27-21(28)17-24(18-22(27)29)9-5-6-10-24/h3-4,7-8H,2,5-6,9-18H2,1H3
InChIKeySXINCFMIBHSDBJ-UHFFFAOYSA-N
MW427.55 g/mol
LogP2.69
Rot. Bonds6

About ethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate

ethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate (PubChem CID 11339351) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate
PubChem CID11339351
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Nameethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIInChI=1S/C24H33N3O4/c1-2-31-23(30)19-7-3-4-8-20(19)26-14-11-25(12-15-26)13-16-27-21(28)17-24(18-22(27)29)9-5-6-10-24/h3-4,7-8H,2,5-6,9-18H2,1H3
InChIKeySXINCFMIBHSDBJ-UHFFFAOYSA-N
XLogP2.69
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.69
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 ethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate?
The IUPAC name of ethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate (CID 11339351) is ethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate?
The canonical SMILES for ethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate is CCOC(=O)c1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1.
What is the InChIKey of ethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate?
The InChIKey is SXINCFMIBHSDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-2-31-23(30)19-7-3-4-8-20(19)26-14-11-25(12-15-26)13-16-27-21(28)17-24(18-22(27)29)9-5-6-10-24/h3-4,7-8H,2,5-6,9-18H2,1H3.
What are the key properties of ethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate?
ethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate has a molecular weight of 427.55 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)ethyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 11339351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).