methyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

C15H14N4O3 — CID 649167

IUPACmethyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES[H]/N=c1\c(C(=O)OC)cc2c(=O)n3ccccc3nc2n1CC
InChIInChI=1S/C15H14N4O3/c1-3-18-12(16)9(15(21)22-2)8-10-13(18)17-11-6-4-5-7-19(11)14(10)20/h4-8,16H,3H2,1-2H3/b16-12+
InChIKeyPCLFWMZRUWFRBG-FOWTUZBSSA-N
MW298.30 g/mol
LogP0.94
Rot. Bonds2

About methyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate

methyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 649167) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is methyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID649167
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC Namemethyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILES[H]/N=c1\c(C(=O)OC)cc2c(=O)n3ccccc3nc2n1CC
InChIInChI=1S/C15H14N4O3/c1-3-18-12(16)9(15(21)22-2)8-10-13(18)17-11-6-4-5-7-19(11)14(10)20/h4-8,16H,3H2,1-2H3/b16-12+
InChIKeyPCLFWMZRUWFRBG-FOWTUZBSSA-N
XLogP0.94
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of methyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 649167) is methyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.
What is the SMILES notation for methyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for methyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is [H]/N=c1\c(C(=O)OC)cc2c(=O)n3ccccc3nc2n1CC.
What is the InChIKey of methyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is PCLFWMZRUWFRBG-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-3-18-12(16)9(15(21)22-2)8-10-13(18)17-11-6-4-5-7-19(11)14(10)20/h4-8,16H,3H2,1-2H3/b16-12+.
What are the key properties of methyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
methyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 298.30 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 649167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).