ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

C18H19N3O5 — CID 3409842

IUPACethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3cccc(C)c3)C2=O)C1
InChIInChI=1S/C18H19N3O5/c1-4-26-16(24)14-9-18(21(19-14)12(3)22)10-15(23)20(17(18)25)13-7-5-6-11(2)8-13/h5-8H,4,9-10H2,1-3H3
InChIKeyIMVHFCYIPZXMBP-UHFFFAOYSA-N
MW357.37 g/mol
LogP1.17
Rot. Bonds3

About ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 3409842) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID3409842
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC Nameethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3cccc(C)c3)C2=O)C1
InChIInChI=1S/C18H19N3O5/c1-4-26-16(24)14-9-18(21(19-14)12(3)22)10-15(23)20(17(18)25)13-7-5-6-11(2)8-13/h5-8H,4,9-10H2,1-3H3
InChIKeyIMVHFCYIPZXMBP-UHFFFAOYSA-N
XLogP1.17
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate with MolForge

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Related Compounds

ethyl 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 3298327
ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 988348
ethyl (5R)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 7460072
methyl (5R)-1-acetyl-7-(3-methoxyphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 7493950
methyl (5S)-1-acetyl-7-(4-chloro-3-fluorophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 7460315
ethyl (5S)-7-(3-chloro-4-methylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 7474720
ethyl (5S)-7-(4-chloro-3-fluorophenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 7479099
methyl 7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 5170284
methyl (5S)-7-(3,5-dimethylphenyl)-1-nitroso-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
CID 7474402
ethyl 3-[5-(3-ethoxy-3-oxopropyl)-1,3-bis(3-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]propanoate
CID 11800219
ethyl (5R)-7-(3-methoxyphenyl)-6,8-dioxo-2,3,7-triazaspiro[4.4]non-3-ene-4-carboxylate
CID 95988604
7-(3-methylphenyl)-5,7-diazaspiro[3.5]nonane-6,8-dione
CID 79852183

Frequently Asked Questions

What is the IUPAC name of ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 3409842) is ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is CCOC(=O)C1=NN(C(C)=O)C2(CC(=O)N(c3cccc(C)c3)C2=O)C1.
What is the InChIKey of ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is IMVHFCYIPZXMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-4-26-16(24)14-9-18(21(19-14)12(3)22)10-15(23)20(17(18)25)13-7-5-6-11(2)8-13/h5-8H,4,9-10H2,1-3H3.
What are the key properties of ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 357.37 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-7-(3-methylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 3409842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).