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

C21H24N4O4 — CID 23965649

IUPACethyl 7-(2-methylpropyl)-2-oxo-6-propanoylimino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N\C(=O)CC
InChIInChI=1S/C21H24N4O4/c1-5-17(26)23-19-15(21(28)29-6-2)11-14-18(25(19)12-13(3)4)22-16-9-7-8-10-24(16)20(14)27/h7-11,13H,5-6,12H2,1-4H3/b23-19-
InChIKeyOHHVTAKMSAKIOU-NMWGTECJSA-N
MW396.45 g/mol
LogP2.32
Rot. Bonds5

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

ethyl 7-(2-methylpropyl)-2-oxo-6-propanoylimino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 23965649) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 7-(2-methylpropyl)-2-oxo-6-propanoylimino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-methylpropyl)-2-oxo-6-propanoylimino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID23965649
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 7-(2-methylpropyl)-2-oxo-6-propanoylimino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
SMILESCCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N\C(=O)CC
InChIInChI=1S/C21H24N4O4/c1-5-17(26)23-19-15(21(28)29-6-2)11-14-18(25(19)12-13(3)4)22-16-9-7-8-10-24(16)20(14)27/h7-11,13H,5-6,12H2,1-4H3/b23-19-
InChIKeyOHHVTAKMSAKIOU-NMWGTECJSA-N
XLogP2.32
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 7-(2-methylpropyl)-2-oxo-6-propanoylimino-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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Related Compounds

ethyl 6-acetylimino-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152344
ethyl 7-(2-methylpropyl)-2-oxo-6-[(2S)-2-phenylbutanoyl]imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152361
ethyl 6-(4-methoxybenzoyl)imino-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152355
ethyl 6-(4-fluorobenzoyl)imino-7-(2-methylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2058531
ethyl 7-(2-methylpropyl)-6-(4-nitrobenzoyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2152349
ethyl 7-(2-methoxyethyl)-2-oxo-6-(2-phenylacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 23761324
ethyl 7-benzyl-2-oxo-6-(2-phenoxyacetyl)imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 5181599
ethyl 6-(3,5-dimethylbenzoyl)imino-2-oxo-7-propyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2058044
ethyl 7-methyl-6-(2-naphthalen-2-yloxyacetyl)imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 23964912
ethyl 6-(1-benzofuran-2-carbonylimino)-7-butyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 2155922
ethyl 2-oxo-6-(4-phenylbenzoyl)imino-7-(2-phenylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 3665623
ethyl 7-benzyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
CID 651615

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-methylpropyl)-2-oxo-6-propanoylimino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The IUPAC name of ethyl 7-(2-methylpropyl)-2-oxo-6-propanoylimino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 23965649) is ethyl 7-(2-methylpropyl)-2-oxo-6-propanoylimino-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 7-(2-methylpropyl)-2-oxo-6-propanoylimino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The canonical SMILES for ethyl 7-(2-methylpropyl)-2-oxo-6-propanoylimino-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(CC(C)C)/c1=N\C(=O)CC.
What is the InChIKey of ethyl 7-(2-methylpropyl)-2-oxo-6-propanoylimino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is OHHVTAKMSAKIOU-NMWGTECJSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-5-17(26)23-19-15(21(28)29-6-2)11-14-18(25(19)12-13(3)4)22-16-9-7-8-10-24(16)20(14)27/h7-11,13H,5-6,12H2,1-4H3/b23-19-.
What are the key properties of ethyl 7-(2-methylpropyl)-2-oxo-6-propanoylimino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 7-(2-methylpropyl)-2-oxo-6-propanoylimino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-methylpropyl)-2-oxo-6-propanoylimino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate is sourced from PubChem (CID 23965649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).