ethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate

C14H14N6O4 — CID 10471809

IUPACethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1nnc2cc(C)c3n[nH]c(=O)n3n2c1=O
InChIInChI=1S/C14H14N6O4/c1-4-24-13(22)8(3)5-9-12(21)19-10(16-15-9)6-7(2)11-17-18-14(23)20(11)19/h5-6H,4H2,1-3H3,(H,18,23)/b8-5+
InChIKeyVDVZOGDDRFPTKY-VMPITWQZSA-N
MW330.30 g/mol
LogP-0.30
Rot. Bonds3

About ethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate

ethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate (PubChem CID 10471809) has the molecular formula C14H14N6O4 and a molecular weight of 330.30 g/mol. Its IUPAC name is ethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate
PubChem CID10471809
Molecular FormulaC14H14N6O4
Molecular Weight330.30 g/mol
Exact Mass330.11
IUPAC Nameethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1nnc2cc(C)c3n[nH]c(=O)n3n2c1=O
InChIInChI=1S/C14H14N6O4/c1-4-24-13(22)8(3)5-9-12(21)19-10(16-15-9)6-7(2)11-17-18-14(23)20(11)19/h5-6H,4H2,1-3H3,(H,18,23)/b8-5+
InChIKeyVDVZOGDDRFPTKY-VMPITWQZSA-N
XLogP-0.30
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate (CID 10471809) is ethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate is CCOC(=O)/C(C)=C/c1nnc2cc(C)c3n[nH]c(=O)n3n2c1=O.
What is the InChIKey of ethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate?
The InChIKey is VDVZOGDDRFPTKY-VMPITWQZSA-N. The full InChI is InChI=1S/C14H14N6O4/c1-4-24-13(22)8(3)5-9-12(21)19-10(16-15-9)6-7(2)11-17-18-14(23)20(11)19/h5-6H,4H2,1-3H3,(H,18,23)/b8-5+.
What are the key properties of ethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate?
ethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate has a molecular weight of 330.30 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-methyl-3-(7-methyl-3,13-dioxo-1,2,4,5,10,11-hexazatricyclo[7.4.0.02,6]trideca-5,7,9,11-tetraen-12-yl)prop-2-enoate is sourced from PubChem (CID 10471809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).