ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C41H42N6O4 — CID 91220434

IUPACethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCCOC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.CCc1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C21H21N3O3.C20H21N3O/c1-2-27-21(26)15-9-6-14(7-10-15)8-11-18-23-17-5-3-4-16-19(17)24(18)13-12-22-20(16)25;1-2-14-6-8-15(9-7-14)10-11-18-22-17-5-3-4-16-19(17)23(18)13-12-21-20(16)24/h3-7,9-10H,2,8,11-13H2,1H3,(H,22,25);3-9H,2,10-13H2,1H3,(H,21,24)
InChIKeyTZQWOKIFWBCOQN-UHFFFAOYSA-N
MW682.83 g/mol
LogP5.87
Rot. Bonds9

About ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 91220434) has the molecular formula C41H42N6O4 and a molecular weight of 682.83 g/mol. Its IUPAC name is ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Nameethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID91220434
Molecular FormulaC41H42N6O4
Molecular Weight682.83 g/mol
Exact Mass682.33
IUPAC Nameethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCCOC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.CCc1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1
InChIInChI=1S/C21H21N3O3.C20H21N3O/c1-2-27-21(26)15-9-6-14(7-10-15)8-11-18-23-17-5-3-4-16-19(17)24(18)13-12-22-20(16)25;1-2-14-6-8-15(9-7-14)10-11-18-22-17-5-3-4-16-19(17)23(18)13-12-21-20(16)24/h3-7,9-10H,2,8,11-13H2,1H3,(H,22,25);3-9H,2,10-13H2,1H3,(H,21,24)
InChIKeyTZQWOKIFWBCOQN-UHFFFAOYSA-N
XLogP5.87
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.83
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Related Compounds

Methyl 2-ethoxy-1-((2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-biphenyl-4-yl)methyl)-1H-benz-imidazole-7-carboxylate
CID 135723831
Methyl 4-[[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
CID 10142320
2-[4-(Hydroxymethyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 10990023
Ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate
CID 20779947
methyl 4-[[(E)-[1-[[1-[2-(methanesulfonamido)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 23517175
methyl 4-[[(E)-[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 45267624
methyl 4-[[(E)-[1-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 45269356
methyl 4-[[(E)-[1-[[1-(3-methoxypropyl)benzimidazol-2-yl]methyl]-2-oxoindol-3-ylidene]amino]oxymethyl]benzoate
CID 45272732
1H-Benzimidazole-7-carboxylic acid, 1-[[2a(2)-(2,5-dihydro-5-oxo-1,2,4-thiadiazol-3-yl)[1,1a(2)-biphenyl]-4-yl]methyl]-2-ethoxy-, methyl ester
CID 135423981
3-{2-[2-(2-Oxo-2-pyrrolidin-1-yl-ethyl)-benzoimidazol-1-yl]-acetylamino}-benzoic acid ethyl ester
CID 645491
Methyl 4-[[1-[[1-(3-methylbutyl)benzimidazol-2-yl]methyl]-2,4-dioxoquinazolin-3-yl]methyl]benzoate
CID 44433640
methyl 2-butyl-3-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 136206769

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 91220434) is ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CCOC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.CCc1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1.
What is the InChIKey of ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is TZQWOKIFWBCOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3.C20H21N3O/c1-2-27-21(26)15-9-6-14(7-10-15)8-11-18-23-17-5-3-4-16-19(17)24(18)13-12-22-20(16)25;1-2-14-6-8-15(9-7-14)10-11-18-22-17-5-3-4-16-19(17)23(18)13-12-21-20(16)24/h3-7,9-10H,2,8,11-13H2,1H3,(H,22,25);3-9H,2,10-13H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 682.83 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;2-[2-(4-ethylphenyl)ethyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 91220434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).