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

C21H18N4O3 — CID 4510047

IUPACethyl 6-imino-11-methyl-2-oxo-7-phenyl-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)OCC)cc2c(=O)n3cccc(C)c3nc2n1-c1ccccc1
InChIInChI=1S/C21H18N4O3/c1-3-28-21(27)15-12-16-19(25(17(15)22)14-9-5-4-6-10-14)23-18-13(2)8-7-11-24(18)20(16)26/h4-12,22H,3H2,1-2H3/b22-17+
InChIKeyOLLFGBUARFGQMP-OQKWZONESA-N
MW374.40 g/mol
LogP2.60
Rot. Bonds3

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

ethyl 6-imino-11-methyl-2-oxo-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 4510047) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl 6-imino-11-methyl-2-oxo-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-imino-11-methyl-2-oxo-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID4510047
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Nameethyl 6-imino-11-methyl-2-oxo-7-phenyl-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)OCC)cc2c(=O)n3cccc(C)c3nc2n1-c1ccccc1
InChIInChI=1S/C21H18N4O3/c1-3-28-21(27)15-12-16-19(25(17(15)22)14-9-5-4-6-10-14)23-18-13(2)8-7-11-24(18)20(16)26/h4-12,22H,3H2,1-2H3/b22-17+
InChIKeyOLLFGBUARFGQMP-OQKWZONESA-N
XLogP2.60
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-imino-11-methyl-2-oxo-7-phenyl-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 ethyl 6-imino-11-methyl-2-oxo-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 6-imino-11-methyl-2-oxo-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 4510047) is ethyl 6-imino-11-methyl-2-oxo-7-phenyl-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 ethyl 6-imino-11-methyl-2-oxo-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 6-imino-11-methyl-2-oxo-7-phenyl-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)OCC)cc2c(=O)n3cccc(C)c3nc2n1-c1ccccc1.
What is the InChIKey of ethyl 6-imino-11-methyl-2-oxo-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is OLLFGBUARFGQMP-OQKWZONESA-N. The full InChI is InChI=1S/C21H18N4O3/c1-3-28-21(27)15-12-16-19(25(17(15)22)14-9-5-4-6-10-14)23-18-13(2)8-7-11-24(18)20(16)26/h4-12,22H,3H2,1-2H3/b22-17+.
What are the key properties of ethyl 6-imino-11-methyl-2-oxo-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-imino-11-methyl-2-oxo-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-imino-11-methyl-2-oxo-7-phenyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 4510047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).