ethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate

C17H16N4O4 — CID 14403697

IUPACethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3Cc4nc[nH]c4CN3C2=O)cc1
InChIInChI=1S/C17H16N4O4/c1-2-25-16(23)10-3-5-11(6-4-10)21-15(22)14-7-12-13(19-9-18-12)8-20(14)17(21)24/h3-6,9,14H,2,7-8H2,1H3,(H,18,19)
InChIKeyZUDPHMWMLZLBMG-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.48
Rot. Bonds3

About ethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate

ethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate (PubChem CID 14403697) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is ethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate
PubChem CID14403697
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Nameethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3Cc4nc[nH]c4CN3C2=O)cc1
InChIInChI=1S/C17H16N4O4/c1-2-25-16(23)10-3-5-11(6-4-10)21-15(22)14-7-12-13(19-9-18-12)8-20(14)17(21)24/h3-6,9,14H,2,7-8H2,1H3,(H,18,19)
InChIKeyZUDPHMWMLZLBMG-UHFFFAOYSA-N
XLogP1.48
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-(4-methylsulfonylphenyl)-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-diene-10,12-dione
CID 14403696
ethyl 4-(3-morpholin-4-yl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 2877522
ethyl 4-[(3S)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1048448
ethyl 1-[1-(4-ethoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]piperidine-3-carboxylate
CID 17067496
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
ethyl 4-[(3R)-3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 41284744
ethyl 4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]benzoate
CID 2877201
ethyl 4-(5-oxo-2-sulfanylideneimidazolidin-1-yl)benzoate
CID 10467980
ethyl 4-[(3aR,5S,6S,7aR)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 124724602
ethyl 4-[(3S)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98054812
ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
CID 4838503
ethyl 4-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2949949

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate?
The IUPAC name of ethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate (CID 14403697) is ethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate.
What is the SMILES notation for ethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate?
The canonical SMILES for ethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)C3Cc4nc[nH]c4CN3C2=O)cc1.
What is the InChIKey of ethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate?
The InChIKey is ZUDPHMWMLZLBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-2-25-16(23)10-3-5-11(6-4-10)21-15(22)14-7-12-13(19-9-18-12)8-20(14)17(21)24/h3-6,9,14H,2,7-8H2,1H3,(H,18,19).
What are the key properties of ethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate?
ethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate has a molecular weight of 340.34 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(10,12-dioxo-1,4,6,11-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),5-dien-11-yl)benzoate is sourced from PubChem (CID 14403697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).