ethyl 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

C19H21N3O5 — CID 3298327

IUPACethyl 1-acetyl-7-(4-ethylphenyl)-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(c3ccc(CC)cc3)C2=O)C1
InChIInChI=1S/C19H21N3O5/c1-4-13-6-8-14(9-7-13)21-16(24)11-19(18(21)26)10-15(17(25)27-5-2)20-22(19)12(3)23/h6-9H,4-5,10-11H2,1-3H3
InChIKeyCIMJRGRZEKWBHC-UHFFFAOYSA-N
MW371.39 g/mol
LogP1.42
Rot. Bonds4

About ethyl 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

ethyl 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 3298327) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is ethyl 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID3298327
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Nameethyl 1-acetyl-7-(4-ethylphenyl)-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(c3ccc(CC)cc3)C2=O)C1
InChIInChI=1S/C19H21N3O5/c1-4-13-6-8-14(9-7-13)21-16(24)11-19(18(21)26)10-15(17(25)27-5-2)20-22(19)12(3)23/h6-9H,4-5,10-11H2,1-3H3
InChIKeyCIMJRGRZEKWBHC-UHFFFAOYSA-N
XLogP1.42
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.42
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 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of ethyl 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 3298327) is ethyl 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for ethyl 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for ethyl 1-acetyl-7-(4-ethylphenyl)-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(c3ccc(CC)cc3)C2=O)C1.
What is the InChIKey of ethyl 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is CIMJRGRZEKWBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-4-13-6-8-14(9-7-13)21-16(24)11-19(18(21)26)10-15(17(25)27-5-2)20-22(19)12(3)23/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
ethyl 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 371.39 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-acetyl-7-(4-ethylphenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 3298327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).