ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate

C18H28N4O5 — CID 91639709

IUPACethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)CC1
InChIInChI=1S/C18H28N4O5/c1-3-27-17(26)21-11-9-20(10-12-21)14(23)13-22-15(24)18(19(2)16(22)25)7-5-4-6-8-18/h3-13H2,1-2H3
InChIKeyDNEKSPJEQWBERV-UHFFFAOYSA-N
MW380.45 g/mol
LogP0.88
Rot. Bonds3

About ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate (PubChem CID 91639709) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate
PubChem CID91639709
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Nameethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)CC1
InChIInChI=1S/C18H28N4O5/c1-3-27-17(26)21-11-9-20(10-12-21)14(23)13-22-15(24)18(19(2)16(22)25)7-5-4-6-8-18/h3-13H2,1-2H3
InChIKeyDNEKSPJEQWBERV-UHFFFAOYSA-N
XLogP0.88
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(azetidin-1-yl)-2-oxoethyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 127271628
N,N-diethyl-2-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazin-1-yl]acetamide
CID 55447252
ethyl N-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]carbamate
CID 7850188
1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7494626
1-methyl-3-[2-oxo-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55369271
3-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 120658663
ethyl 2,5-dimethyl-4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 7850080
1-methyl-3-[2-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 36608472
3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 18108195
4-[4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716187
1-methyl-3-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 119541247
1-methyl-3-[2-[4-(3-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55742575

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate (CID 91639709) is ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN2C(=O)N(C)C3(CCCCC3)C2=O)CC1.
What is the InChIKey of ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is DNEKSPJEQWBERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-3-27-17(26)21-11-9-20(10-12-21)14(23)13-22-15(24)18(19(2)16(22)25)7-5-4-6-8-18/h3-13H2,1-2H3.
What are the key properties of ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 91639709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).