ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

C17H16IN3O5 — CID 988348

IUPACethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NN(C(C)=O)[C@@]2(CC(=O)N(c3ccc(I)cc3)C2=O)C1
InChIInChI=1S/C17H16IN3O5/c1-3-26-15(24)13-8-17(21(19-13)10(2)22)9-14(23)20(16(17)25)12-6-4-11(18)5-7-12/h4-7H,3,8-9H2,1-2H3/t17-/m1/s1
InChIKeySMABKQITWSULJJ-QGZVFWFLSA-N
MW469.24 g/mol
LogP1.46
Rot. Bonds3

About ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate

ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (PubChem CID 988348) has the molecular formula C17H16IN3O5 and a molecular weight of 469.24 g/mol. Its IUPAC name is ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
PubChem CID988348
Molecular FormulaC17H16IN3O5
Molecular Weight469.24 g/mol
Exact Mass469.01
IUPAC Nameethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NN(C(C)=O)[C@@]2(CC(=O)N(c3ccc(I)cc3)C2=O)C1
InChIInChI=1S/C17H16IN3O5/c1-3-26-15(24)13-8-17(21(19-13)10(2)22)9-14(23)20(16(17)25)12-6-4-11(18)5-7-12/h4-7H,3,8-9H2,1-2H3/t17-/m1/s1
InChIKeySMABKQITWSULJJ-QGZVFWFLSA-N
XLogP1.46
TPSA96.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.24
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The IUPAC name of ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate (CID 988348) is ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate.
What is the SMILES notation for ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The canonical SMILES for ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is CCOC(=O)C1=NN(C(C)=O)[C@@]2(CC(=O)N(c3ccc(I)cc3)C2=O)C1.
What is the InChIKey of ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
The InChIKey is SMABKQITWSULJJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16IN3O5/c1-3-26-15(24)13-8-17(21(19-13)10(2)22)9-14(23)20(16(17)25)12-6-4-11(18)5-7-12/h4-7H,3,8-9H2,1-2H3/t17-/m1/s1.
What are the key properties of ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate?
ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate has a molecular weight of 469.24 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R)-1-acetyl-7-(4-iodophenyl)-6,8-dioxo-1,2,7-triazaspiro[4.4]non-2-ene-3-carboxylate is sourced from PubChem (CID 988348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).