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

C30H34N4O6 — CID 2014066

IUPACethyl 6-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-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(CCCOC(C)C)/c1=N/C(=O)c1ccc(OCC)cc1
InChIInChI=1S/C30H34N4O6/c1-6-38-22-13-11-21(12-14-22)28(35)32-27-24(30(37)39-7-2)18-23-26(33(27)16-9-17-40-19(3)4)31-25-20(5)10-8-15-34(25)29(23)36/h8,10-15,18-19H,6-7,9,16-17H2,1-5H3/b32-27+
InChIKeyGDJAKJAYNXPTIW-QVAGMWBUSA-N
MW546.62 g/mol
LogP4.09
Rot. Bonds10

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

ethyl 6-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2014066) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is ethyl 6-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2014066
Molecular FormulaC30H34N4O6
Molecular Weight546.62 g/mol
Exact Mass546.25
IUPAC Nameethyl 6-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-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(CCCOC(C)C)/c1=N/C(=O)c1ccc(OCC)cc1
InChIInChI=1S/C30H34N4O6/c1-6-38-22-13-11-21(12-14-22)28(35)32-27-24(30(37)39-7-2)18-23-26(33(27)16-9-17-40-19(3)4)31-25-20(5)10-8-15-34(25)29(23)36/h8,10-15,18-19H,6-7,9,16-17H2,1-5H3/b32-27+
InChIKeyGDJAKJAYNXPTIW-QVAGMWBUSA-N
XLogP4.09
TPSA113.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 6-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-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-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-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-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2014066) is ethyl 6-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-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-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-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-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-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(CCCOC(C)C)/c1=N/C(=O)c1ccc(OCC)cc1.
What is the InChIKey of ethyl 6-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is GDJAKJAYNXPTIW-QVAGMWBUSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-6-38-22-13-11-21(12-14-22)28(35)32-27-24(30(37)39-7-2)18-23-26(33(27)16-9-17-40-19(3)4)31-25-20(5)10-8-15-34(25)29(23)36/h8,10-15,18-19H,6-7,9,16-17H2,1-5H3/b32-27+.
What are the key properties of ethyl 6-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 546.62 g/mol, XLogP of 4.09, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-ethoxybenzoyl)imino-11-methyl-2-oxo-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2014066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).