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

C29H23N5O6 — CID 4055570

IUPACethyl 6-(3-nitrobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2)/c1=N/C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H23N5O6/c1-2-40-29(37)23-18-22-25(30-24-13-6-7-15-32(24)28(22)36)33(16-14-19-9-4-3-5-10-19)26(23)31-27(35)20-11-8-12-21(17-20)34(38)39/h3-13,15,17-18H,2,14,16H2,1H3/b31-26+
InChIKeyXSCKVWPHEDOIIN-GKPLWNPISA-N
MW537.53 g/mol
LogP3.72
Rot. Bonds7

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

ethyl 6-(3-nitrobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 4055570) has the molecular formula C29H23N5O6 and a molecular weight of 537.53 g/mol. Its IUPAC name is ethyl 6-(3-nitrobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(3-nitrobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID4055570
Molecular FormulaC29H23N5O6
Molecular Weight537.53 g/mol
Exact Mass537.16
IUPAC Nameethyl 6-(3-nitrobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CCc2ccccc2)/c1=N/C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H23N5O6/c1-2-40-29(37)23-18-22-25(30-24-13-6-7-15-32(24)28(22)36)33(16-14-19-9-4-3-5-10-19)26(23)31-27(35)20-11-8-12-21(17-20)34(38)39/h3-13,15,17-18H,2,14,16H2,1H3/b31-26+
InChIKeyXSCKVWPHEDOIIN-GKPLWNPISA-N
XLogP3.72
TPSA138.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.53
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze ethyl 6-(3-nitrobenzoyl)imino-2-oxo-7-(2-phenylethyl)-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-(3-nitrobenzoyl)imino-2-oxo-7-(2-phenylethyl)-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-(3-nitrobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 4055570) is ethyl 6-(3-nitrobenzoyl)imino-2-oxo-7-(2-phenylethyl)-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-(3-nitrobenzoyl)imino-2-oxo-7-(2-phenylethyl)-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-(3-nitrobenzoyl)imino-2-oxo-7-(2-phenylethyl)-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(CCc2ccccc2)/c1=N/C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 6-(3-nitrobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is XSCKVWPHEDOIIN-GKPLWNPISA-N. The full InChI is InChI=1S/C29H23N5O6/c1-2-40-29(37)23-18-22-25(30-24-13-6-7-15-32(24)28(22)36)33(16-14-19-9-4-3-5-10-19)26(23)31-27(35)20-11-8-12-21(17-20)34(38)39/h3-13,15,17-18H,2,14,16H2,1H3/b31-26+.
What are the key properties of ethyl 6-(3-nitrobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-(3-nitrobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 537.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-nitrobenzoyl)imino-2-oxo-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 4055570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).