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

C19H20N4O4 — CID 2058026

IUPACethyl 6-acetylimino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCCn1/c(=N\C(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C19H20N4O4/c1-4-9-23-16-13(18(25)22-10-7-6-8-15(22)21-16)11-14(19(26)27-5-2)17(23)20-12(3)24/h6-8,10-11H,4-5,9H2,1-3H3/b20-17-
InChIKeyQPNATJLXVLEULU-JZJYNLBNSA-N
MW368.39 g/mol
LogP1.68
Rot. Bonds4

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

ethyl 6-acetylimino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2058026) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is ethyl 6-acetylimino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-acetylimino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2058026
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Nameethyl 6-acetylimino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCCn1/c(=N\C(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C19H20N4O4/c1-4-9-23-16-13(18(25)22-10-7-6-8-15(22)21-16)11-14(19(26)27-5-2)17(23)20-12(3)24/h6-8,10-11H,4-5,9H2,1-3H3/b20-17-
InChIKeyQPNATJLXVLEULU-JZJYNLBNSA-N
XLogP1.68
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-acetylimino-2-oxo-7-propyl-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-acetylimino-2-oxo-7-propyl-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-acetylimino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2058026) is ethyl 6-acetylimino-2-oxo-7-propyl-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-acetylimino-2-oxo-7-propyl-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-acetylimino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is CCCn1/c(=N\C(C)=O)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of ethyl 6-acetylimino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is QPNATJLXVLEULU-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-4-9-23-16-13(18(25)22-10-7-6-8-15(22)21-16)11-14(19(26)27-5-2)17(23)20-12(3)24/h6-8,10-11H,4-5,9H2,1-3H3/b20-17-.
What are the key properties of ethyl 6-acetylimino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-acetylimino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetylimino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 2058026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).