methyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate

C17H18N4O5 — CID 15092856

IUPACmethyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(C(=O)OC)cc2)C(c2ccco2)NN1C
InChIInChI=1S/C17H18N4O5/c1-20-15(17(23)25-3)19-21(14(18-20)13-5-4-10-26-13)12-8-6-11(7-9-12)16(22)24-2/h4-10,14,18H,1-3H3
InChIKeyZIWAEHPHPHYBTG-UHFFFAOYSA-N
MW358.35 g/mol
LogP1.51
Rot. Bonds4

About methyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate

methyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (PubChem CID 15092856) has the molecular formula C17H18N4O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
PubChem CID15092856
Molecular FormulaC17H18N4O5
Molecular Weight358.35 g/mol
Exact Mass358.13
IUPAC Namemethyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccc(C(=O)OC)cc2)C(c2ccco2)NN1C
InChIInChI=1S/C17H18N4O5/c1-20-15(17(23)25-3)19-21(14(18-20)13-5-4-10-26-13)12-8-6-11(7-9-12)16(22)24-2/h4-10,14,18H,1-3H3
InChIKeyZIWAEHPHPHYBTG-UHFFFAOYSA-N
XLogP1.51
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate 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

methyl 5-(4-cyanophenyl)-6-(furan-2-yl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 15092850
methyl 2-methyl-5-(4-methylphenyl)-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 15092816
methyl 5-(4-cyanophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 15092828
methyl 4-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607335
methyl 4-[(3Z)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(furan-2-yl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607338
5-(furan-2-yl)-1-(4-methoxycarbonylphenyl)triazole-4-carboxylic acid
CID 94940392
methyl 4-chloro-3-[[2-(furan-2-yl)cyclopropanecarbonyl]amino]benzoate
CID 86851547
(4-methoxycarbonylphenyl) (3R,4R)-3-formyl-4-(furan-2-yl)pyrrolidine-1-carboxylate
CID 91343396
methyl 4-[(3Z)-2-(furan-2-yl)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108607321
methyl 4-hydroxy-1-(4-methoxycarbonylphenyl)pyrazole-3-carboxylate
CID 4737915
methyl 4-[(Z)-[3-(furan-2-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]benzoate
CID 5424838
methyl 5-benzoyl-4-(furan-2-yl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 3312086

Frequently Asked Questions

What is the IUPAC name of methyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The IUPAC name of methyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (CID 15092856) is methyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate.
What is the SMILES notation for methyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The canonical SMILES for methyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is COC(=O)C1=NN(c2ccc(C(=O)OC)cc2)C(c2ccco2)NN1C.
What is the InChIKey of methyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The InChIKey is ZIWAEHPHPHYBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O5/c1-20-15(17(23)25-3)19-21(14(18-20)13-5-4-10-26-13)12-8-6-11(7-9-12)16(22)24-2/h4-10,14,18H,1-3H3.
What are the key properties of methyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
methyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate has a molecular weight of 358.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(furan-2-yl)-5-(4-methoxycarbonylphenyl)-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is sourced from PubChem (CID 15092856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).