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

C25H23N5O6 — CID 1418182

IUPACethyl 11-methyl-6-(3-nitrobenzoyl)imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H23N5O6/c1-5-36-25(33)19-13-18-21(26-20-15(4)8-7-11-28(20)24(18)32)29(14(2)3)22(19)27-23(31)16-9-6-10-17(12-16)30(34)35/h6-14H,5H2,1-4H3/b27-22-
InChIKeySTLFNNVSFNKKAV-QYQHSDTDSA-N
MW489.49 g/mol
LogP3.36
Rot. Bonds5

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

ethyl 11-methyl-6-(3-nitrobenzoyl)imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 1418182) has the molecular formula C25H23N5O6 and a molecular weight of 489.49 g/mol. Its IUPAC name is ethyl 11-methyl-6-(3-nitrobenzoyl)imino-2-oxo-7-propan-2-yl-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-(3-nitrobenzoyl)imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID1418182
Molecular FormulaC25H23N5O6
Molecular Weight489.49 g/mol
Exact Mass489.16
IUPAC Nameethyl 11-methyl-6-(3-nitrobenzoyl)imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H23N5O6/c1-5-36-25(33)19-13-18-21(26-20-15(4)8-7-11-28(20)24(18)32)29(14(2)3)22(19)27-23(31)16-9-6-10-17(12-16)30(34)35/h6-14H,5H2,1-4H3/b27-22-
InChIKeySTLFNNVSFNKKAV-QYQHSDTDSA-N
XLogP3.36
TPSA138.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 53.36
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-methyl-6-(3-nitrobenzoyl)imino-2-oxo-7-propan-2-yl-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-(3-nitrobenzoyl)imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 1418182) is ethyl 11-methyl-6-(3-nitrobenzoyl)imino-2-oxo-7-propan-2-yl-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-(3-nitrobenzoyl)imino-2-oxo-7-propan-2-yl-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-(3-nitrobenzoyl)imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(C(C)C)/c1=N\C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 11-methyl-6-(3-nitrobenzoyl)imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is STLFNNVSFNKKAV-QYQHSDTDSA-N. The full InChI is InChI=1S/C25H23N5O6/c1-5-36-25(33)19-13-18-21(26-20-15(4)8-7-11-28(20)24(18)32)29(14(2)3)22(19)27-23(31)16-9-6-10-17(12-16)30(34)35/h6-14H,5H2,1-4H3/b27-22-.
What are the key properties of ethyl 11-methyl-6-(3-nitrobenzoyl)imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 11-methyl-6-(3-nitrobenzoyl)imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 489.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-methyl-6-(3-nitrobenzoyl)imino-2-oxo-7-propan-2-yl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 1418182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).