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

C23H28N4O5 — CID 2152426

IUPACethyl 6-(2,2-dimethylpropanoylimino)-7-(3-methoxypropyl)-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(CCCOC)/c1=N/C(=O)C(C)(C)C
InChIInChI=1S/C23H28N4O5/c1-6-32-21(29)16-14-15-18(24-17-10-7-8-11-26(17)20(15)28)27(12-9-13-31-5)19(16)25-22(30)23(2,3)4/h7-8,10-11,14H,6,9,12-13H2,1-5H3/b25-19+
InChIKeyTUESRXUNLAYQJP-NCELDCMTSA-N
MW440.50 g/mol
LogP2.34
Rot. Bonds6

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

ethyl 6-(2,2-dimethylpropanoylimino)-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2152426) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is ethyl 6-(2,2-dimethylpropanoylimino)-7-(3-methoxypropyl)-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-(2,2-dimethylpropanoylimino)-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2152426
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Nameethyl 6-(2,2-dimethylpropanoylimino)-7-(3-methoxypropyl)-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(CCCOC)/c1=N/C(=O)C(C)(C)C
InChIInChI=1S/C23H28N4O5/c1-6-32-21(29)16-14-15-18(24-17-10-7-8-11-26(17)20(15)28)27(12-9-13-31-5)19(16)25-22(30)23(2,3)4/h7-8,10-11,14H,6,9,12-13H2,1-5H3/b25-19+
InChIKeyTUESRXUNLAYQJP-NCELDCMTSA-N
XLogP2.34
TPSA104.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2,2-dimethylpropanoylimino)-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2,2-dimethylpropanoylimino)-7-(3-methoxypropyl)-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-(2,2-dimethylpropanoylimino)-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2152426) is ethyl 6-(2,2-dimethylpropanoylimino)-7-(3-methoxypropyl)-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-(2,2-dimethylpropanoylimino)-7-(3-methoxypropyl)-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-(2,2-dimethylpropanoylimino)-7-(3-methoxypropyl)-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(CCCOC)/c1=N/C(=O)C(C)(C)C.
What is the InChIKey of ethyl 6-(2,2-dimethylpropanoylimino)-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is TUESRXUNLAYQJP-NCELDCMTSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-6-32-21(29)16-14-15-18(24-17-10-7-8-11-26(17)20(15)28)27(12-9-13-31-5)19(16)25-22(30)23(2,3)4/h7-8,10-11,14H,6,9,12-13H2,1-5H3/b25-19+.
What are the key properties of ethyl 6-(2,2-dimethylpropanoylimino)-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-(2,2-dimethylpropanoylimino)-7-(3-methoxypropyl)-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 440.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2,2-dimethylpropanoylimino)-7-(3-methoxypropyl)-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 2152426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).