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

C23H20N4O4 — CID 2152563

IUPACethyl 6-acetylimino-7-benzyl-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(Cc2ccccc2)/c1=N/C(C)=O
InChIInChI=1S/C23H20N4O4/c1-3-31-23(30)18-13-17-20(25-19-11-7-8-12-26(19)22(17)29)27(21(18)24-15(2)28)14-16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3/b24-21+
InChIKeyKTTHHEDCIMRGHT-DARPEHSRSA-N
MW416.44 g/mol
LogP2.32
Rot. Bonds4

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

ethyl 6-acetylimino-7-benzyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (PubChem CID 2152563) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is ethyl 6-acetylimino-7-benzyl-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-acetylimino-7-benzyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
PubChem CID2152563
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Nameethyl 6-acetylimino-7-benzyl-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(Cc2ccccc2)/c1=N/C(C)=O
InChIInChI=1S/C23H20N4O4/c1-3-31-23(30)18-13-17-20(25-19-11-7-8-12-26(19)22(17)29)27(21(18)24-15(2)28)14-16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3/b24-21+
InChIKeyKTTHHEDCIMRGHT-DARPEHSRSA-N
XLogP2.32
TPSA95.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
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 6-acetylimino-7-benzyl-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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Related Compounds

1-benzyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide
CID 704582
ethyl 2-imino-10-methyl-5-oxo-1-(2-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CID 660156
1-Benzyl-2-imino-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid ethyl ester
CID 651615
1-(3-ethoxypropyl)-N-(4-fluorobenzyl)-2-imino-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide
CID 4267684
ethyl (2Z)-5-oxo-2-{[(2E)-3-phenylprop-2-enoyl]imino}-1-(tetrahydrofuran-2-ylmethyl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
CID 16193091
N-benzyl-2-imino-5-oxo-1-propyl-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidine-3-carboxamide
CID 1077501
N-Benzyl-2-imino-1-(2-methoxyethyl)-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 3151406
N-benzyl-6-imino-7-(3-methoxypropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151448
2-Imino-1-(3-methoxypropyl)-5-oxo-N-(1-phenylethyl)-1,5-dihydro-2H-dipyrido(1,2-A:2,3-D)pyrimidine-3-carboxamide
CID 3151455
6-imino-7-(3-methoxypropyl)-11-methyl-2-oxo-N-(1-phenylethyl)-1,7,9-triazatricyclo[8.4.0.0^{3,8}]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
CID 3151456
N-Benzyl-1-(3-ethoxypropyl)-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 3151483
1-(3-Ethoxypropyl)-2-imino-5-oxo-N-(1-phenylethyl)-1,5-dihydro-2H-dipyrido[1,2-A:2,3-D]pyrimidine-3-carboxamide
CID 3151488

Frequently Asked Questions

What is the IUPAC name of ethyl 6-acetylimino-7-benzyl-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-acetylimino-7-benzyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate (CID 2152563) is ethyl 6-acetylimino-7-benzyl-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-acetylimino-7-benzyl-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-acetylimino-7-benzyl-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(Cc2ccccc2)/c1=N/C(C)=O.
What is the InChIKey of ethyl 6-acetylimino-7-benzyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
The InChIKey is KTTHHEDCIMRGHT-DARPEHSRSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-3-31-23(30)18-13-17-20(25-19-11-7-8-12-26(19)22(17)29)27(21(18)24-15(2)28)14-16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3/b24-21+.
What are the key properties of ethyl 6-acetylimino-7-benzyl-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate?
ethyl 6-acetylimino-7-benzyl-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 416.44 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-acetylimino-7-benzyl-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 2152563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).