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

C28H28N4O4 — CID 2058598

IUPACethyl 7-cyclohexyl-6-(2-methylbenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N/C(=O)c1ccccc1C
InChIInChI=1S/C28H28N4O4/c1-3-36-28(35)22-17-21-24(29-23-15-9-10-16-31(23)27(21)34)32(19-12-5-4-6-13-19)25(22)30-26(33)20-14-8-7-11-18(20)2/h7-11,14-17,19H,3-6,12-13H2,1-2H3/b30-25+
InChIKeyRHSHYBIBDOYQNZ-QCWLDUFUSA-N
MW484.56 g/mol
LogP4.38
Rot. Bonds4

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

ethyl 7-cyclohexyl-6-(2-methylbenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2058598) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is ethyl 7-cyclohexyl-6-(2-methylbenzoyl)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 Nameethyl 7-cyclohexyl-6-(2-methylbenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2058598
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Nameethyl 7-cyclohexyl-6-(2-methylbenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N/C(=O)c1ccccc1C
InChIInChI=1S/C28H28N4O4/c1-3-36-28(35)22-17-21-24(29-23-15-9-10-16-31(23)27(21)34)32(19-12-5-4-6-13-19)25(22)30-26(33)20-14-8-7-11-18(20)2/h7-11,14-17,19H,3-6,12-13H2,1-2H3/b30-25+
InChIKeyRHSHYBIBDOYQNZ-QCWLDUFUSA-N
XLogP4.38
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 7-cyclohexyl-6-(2-methylbenzoyl)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 ethyl 7-cyclohexyl-6-(2-methylbenzoyl)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 ethyl 7-cyclohexyl-6-(2-methylbenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2058598) is ethyl 7-cyclohexyl-6-(2-methylbenzoyl)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 ethyl 7-cyclohexyl-6-(2-methylbenzoyl)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 ethyl 7-cyclohexyl-6-(2-methylbenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(C2CCCCC2)/c1=N/C(=O)c1ccccc1C.
What is the InChIKey of ethyl 7-cyclohexyl-6-(2-methylbenzoyl)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 RHSHYBIBDOYQNZ-QCWLDUFUSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-3-36-28(35)22-17-21-24(29-23-15-9-10-16-31(23)27(21)34)32(19-12-5-4-6-13-19)25(22)30-26(33)20-14-8-7-11-18(20)2/h7-11,14-17,19H,3-6,12-13H2,1-2H3/b30-25+.
What are the key properties of ethyl 7-cyclohexyl-6-(2-methylbenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 7-cyclohexyl-6-(2-methylbenzoyl)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 484.56 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-cyclohexyl-6-(2-methylbenzoyl)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 2058598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).