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

C26H26N4O4 — CID 2008816

IUPACethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCCn1/c(=N/C(=O)c2ccc(C)cc2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C26H26N4O4/c1-5-13-29-22-19(25(32)30-14-7-8-17(4)21(30)27-22)15-20(26(33)34-6-2)23(29)28-24(31)18-11-9-16(3)10-12-18/h7-12,14-15H,5-6,13H2,1-4H3/b28-23+
InChIKeyWFIRFTMZDDETQX-WEMUOSSPSA-N
MW458.52 g/mol
LogP3.59
Rot. Bonds5

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

ethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2008816) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is ethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2008816
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Nameethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCCn1/c(=N/C(=O)c2ccc(C)cc2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21
InChIInChI=1S/C26H26N4O4/c1-5-13-29-22-19(25(32)30-14-7-8-17(4)21(30)27-22)15-20(26(33)34-6-2)23(29)28-24(31)18-11-9-16(3)10-12-18/h7-12,14-15H,5-6,13H2,1-4H3/b28-23+
InChIKeyWFIRFTMZDDETQX-WEMUOSSPSA-N
XLogP3.59
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-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 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2008816) is ethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-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 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCCn1/c(=N/C(=O)c2ccc(C)cc2)c(C(=O)OCC)cc2c(=O)n3cccc(C)c3nc21.
What is the InChIKey of ethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is WFIRFTMZDDETQX-WEMUOSSPSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-5-13-29-22-19(25(32)30-14-7-8-17(4)21(30)27-22)15-20(26(33)34-6-2)23(29)28-24(31)18-11-9-16(3)10-12-18/h7-12,14-15H,5-6,13H2,1-4H3/b28-23+.
What are the key properties of ethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 458.52 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-methyl-6-(4-methylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2008816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).