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

C25H24N4O6 — CID 2152397

IUPACethyl 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-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(CCOC)/c1=N/C(=O)c1cccc(OC)c1
InChIInChI=1S/C25H24N4O6/c1-4-35-25(32)19-15-18-21(26-20-10-5-6-11-28(20)24(18)31)29(12-13-33-2)22(19)27-23(30)16-8-7-9-17(14-16)34-3/h5-11,14-15H,4,12-13H2,1-3H3/b27-22+
InChIKeyPCDGLAFKCDBRED-HPNDGRJYSA-N
MW476.49 g/mol
LogP2.22
Rot. Bonds7

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

ethyl 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2152397) has the molecular formula C25H24N4O6 and a molecular weight of 476.49 g/mol. Its IUPAC name is ethyl 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-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 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2152397
Molecular FormulaC25H24N4O6
Molecular Weight476.49 g/mol
Exact Mass476.17
IUPAC Nameethyl 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-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(CCOC)/c1=N/C(=O)c1cccc(OC)c1
InChIInChI=1S/C25H24N4O6/c1-4-35-25(32)19-15-18-21(26-20-10-5-6-11-28(20)24(18)31)29(12-13-33-2)22(19)27-23(30)16-8-7-9-17(14-16)34-3/h5-11,14-15H,4,12-13H2,1-3H3/b27-22+
InChIKeyPCDGLAFKCDBRED-HPNDGRJYSA-N
XLogP2.22
TPSA113.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-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 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-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 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2152397) is ethyl 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-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 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-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 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-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(CCOC)/c1=N/C(=O)c1cccc(OC)c1.
What is the InChIKey of ethyl 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is PCDGLAFKCDBRED-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H24N4O6/c1-4-35-25(32)19-15-18-21(26-20-10-5-6-11-28(20)24(18)31)29(12-13-33-2)22(19)27-23(30)16-8-7-9-17(14-16)34-3/h5-11,14-15H,4,12-13H2,1-3H3/b27-22+.
What are the key properties of ethyl 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-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 476.49 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(3-methoxybenzoyl)imino-7-(2-methoxyethyl)-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 2152397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).