ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate

C24H20N4O4 — CID 18790685

IUPACethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
SMILESCCOC(=O)c1cn2c3c([nH]c(=O)c2n1)-c1cccc(C(=O)NCc2ccccc2)c1C3
InChIInChI=1S/C24H20N4O4/c1-2-32-24(31)18-13-28-19-11-17-15(20(19)27-23(30)21(28)26-18)9-6-10-16(17)22(29)25-12-14-7-4-3-5-8-14/h3-10,13H,2,11-12H2,1H3,(H,25,29)(H,27,30)
InChIKeyQNLKUCRNKCAROJ-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.70
Rot. Bonds5

About ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate

ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate (PubChem CID 18790685) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate.

Molecular Properties

Compound Nameethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
PubChem CID18790685
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Nameethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
SMILESCCOC(=O)c1cn2c3c([nH]c(=O)c2n1)-c1cccc(C(=O)NCc2ccccc2)c1C3
InChIInChI=1S/C24H20N4O4/c1-2-32-24(31)18-13-28-19-11-17-15(20(19)27-23(30)21(28)26-18)9-6-10-16(17)22(29)25-12-14-7-4-3-5-8-14/h3-10,13H,2,11-12H2,1H3,(H,25,29)(H,27,30)
InChIKeyQNLKUCRNKCAROJ-UHFFFAOYSA-N
XLogP2.70
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate with MolForge

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Related Compounds

ethyl 13-(3-ethoxy-3-oxopropyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate
CID 18790688
14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
CID 10358936
N-benzyl-9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxamide;ethyl 9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-2-carboxylate
CID 160790276
4-[(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carbonyl)sulfamoyl]benzoic acid
CID 67718159
2-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl)benzoic acid
CID 150060540
ethyl [13-[2-(ethylamino)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-4-yl] carbonate
CID 70202457
N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-14-yl)-2-phenylacetamide;hydrate
CID 19066045
N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 100779345
N-benzyl-2-[(Z)-1-ethoxyprop-1-enyl]-4-methyl-1,3-thiazole-5-carboxamide;ethane
CID 143697957
[3-(benzylcarbamoyl)phenyl] 5-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 55343003
ethyl 2-[2-(benzylamino)-2-oxoethyl]-1,3-thiazole-4-carboxylate
CID 99816625
ethyl 4-[[4-(benzylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 109303879

Frequently Asked Questions

What is the IUPAC name of ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
The IUPAC name of ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate (CID 18790685) is ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate.
What is the SMILES notation for ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
The canonical SMILES for ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate is CCOC(=O)c1cn2c3c([nH]c(=O)c2n1)-c1cccc(C(=O)NCc2ccccc2)c1C3.
What is the InChIKey of ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
The InChIKey is QNLKUCRNKCAROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-2-32-24(31)18-13-28-19-11-17-15(20(19)27-23(30)21(28)26-18)9-6-10-16(17)22(29)25-12-14-7-4-3-5-8-14/h3-10,13H,2,11-12H2,1H3,(H,25,29)(H,27,30).
What are the key properties of ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate?
ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate has a molecular weight of 428.45 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 14-(benzylcarbamoyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylate is sourced from PubChem (CID 18790685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).