[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C16H17BrN4O5 — CID 16522998

IUPAC[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C16H17BrN4O5/c17-11-6-10(7-18-8-11)13(23)26-9-12(22)20-21-14(24)16(19-15(21)25)4-2-1-3-5-16/h6-8H,1-5,9H2,(H,19,25)(H,20,22)
InChIKeyMBSSRISYQYBSHX-UHFFFAOYSA-N
MW425.24 g/mol
LogP1.29
Rot. Bonds4

About [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 16522998) has the molecular formula C16H17BrN4O5 and a molecular weight of 425.24 g/mol. Its IUPAC name is [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID16522998
Molecular FormulaC16H17BrN4O5
Molecular Weight425.24 g/mol
Exact Mass424.04
IUPAC Name[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESO=C(COC(=O)c1cncc(Br)c1)NN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C16H17BrN4O5/c17-11-6-10(7-18-8-11)13(23)26-9-12(22)20-21-14(24)16(19-15(21)25)4-2-1-3-5-16/h6-8H,1-5,9H2,(H,19,25)(H,20,22)
InChIKeyMBSSRISYQYBSHX-UHFFFAOYSA-N
XLogP1.29
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] benzoate
CID 7874358
4-O-[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239618
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525387
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 16521313
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 7891326
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 16604461
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510701
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] (E)-but-2-enoate
CID 7698948
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8526467
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2629648
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
CID 47094005
[2-(cyclopropylamino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2365821

Frequently Asked Questions

What is the IUPAC name of [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 16522998) is [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is O=C(COC(=O)c1cncc(Br)c1)NN1C(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is MBSSRISYQYBSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O5/c17-11-6-10(7-18-8-11)13(23)26-9-12(22)20-21-14(24)16(19-15(21)25)4-2-1-3-5-16/h6-8H,1-5,9H2,(H,19,25)(H,20,22).
What are the key properties of [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 425.24 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 16522998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).