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

C18H18N4O3 — CID 659983

IUPACethyl 6-imino-11-methyl-2-oxo-7-prop-2-enyl-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)c3nc2n1CC=C
InChIInChI=1S/C18H18N4O3/c1-4-8-21-14(19)12(18(24)25-5-2)10-13-16(21)20-15-11(3)7-6-9-22(15)17(13)23/h4,6-7,9-10,19H,1,5,8H2,2-3H3/b19-14+
InChIKeyZUBHQTQLWFLJIY-XMHGGMMESA-N
MW338.37 g/mol
LogP1.80
Rot. Bonds4

About ethyl 6-imino-11-methyl-2-oxo-7-prop-2-enyl-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-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 659983) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is ethyl 6-imino-11-methyl-2-oxo-7-prop-2-enyl-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-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID659983
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Nameethyl 6-imino-11-methyl-2-oxo-7-prop-2-enyl-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)c3nc2n1CC=C
InChIInChI=1S/C18H18N4O3/c1-4-8-21-14(19)12(18(24)25-5-2)10-13-16(21)20-15-11(3)7-6-9-22(15)17(13)23/h4,6-7,9-10,19H,1,5,8H2,2-3H3/b19-14+
InChIKeyZUBHQTQLWFLJIY-XMHGGMMESA-N
XLogP1.80
TPSA89.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-imino-11-methyl-2-oxo-7-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 659983) is ethyl 6-imino-11-methyl-2-oxo-7-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-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)c3nc2n1CC=C.
What is the InChIKey of ethyl 6-imino-11-methyl-2-oxo-7-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is ZUBHQTQLWFLJIY-XMHGGMMESA-N. The full InChI is InChI=1S/C18H18N4O3/c1-4-8-21-14(19)12(18(24)25-5-2)10-13-16(21)20-15-11(3)7-6-9-22(15)17(13)23/h4,6-7,9-10,19H,1,5,8H2,2-3H3/b19-14+.
What are the key properties of ethyl 6-imino-11-methyl-2-oxo-7-prop-2-enyl-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-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 1.80, 4 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-prop-2-enyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 659983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).