ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate

C23H22N4O4 — CID 22553519

IUPACethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c1
InChIInChI=1S/C23H22N4O4/c1-2-31-23(30)16-7-3-8-17(15-16)25-20(28)11-6-14-27-21-18(9-4-12-24-21)26-13-5-10-19(26)22(27)29/h3-5,7-10,12-13,15H,2,6,11,14H2,1H3,(H,25,28)
InChIKeyFOSOMEHDSVPEGA-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.24
Rot. Bonds7

About ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate

ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate (PubChem CID 22553519) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate
PubChem CID22553519
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Nameethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c1
InChIInChI=1S/C23H22N4O4/c1-2-31-23(30)16-7-3-8-17(15-16)25-20(28)11-6-14-27-21-18(9-4-12-24-21)26-13-5-10-19(26)22(27)29/h3-5,7-10,12-13,15H,2,6,11,14H2,1H3,(H,25,28)
InChIKeyFOSOMEHDSVPEGA-UHFFFAOYSA-N
XLogP3.24
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate with MolForge

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Related Compounds

N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
CID 22553540
N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
CID 22553546
ethyl 3-(4-hydroxybutanoylamino)benzoate
CID 79192155
ethyl 3-(4-aminobutanoylamino)benzoate;hydrochloride
CID 119272979
N-[(2R)-butan-2-yl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 92687266
ethyl 3-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119692734
N-(4-ethoxyphenyl)-4-(7-fluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)butanamide
CID 46272806
4-(7-bromo-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)-N-(4-ethoxyphenyl)butanamide
CID 46272917
ethyl 3-[4-(propan-2-ylamino)butanoylamino]benzoate
CID 61260963
ethyl 3-[3-[3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridin-2-yl]propanoylamino]benzoate
CID 20867609
ethyl 3-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]benzoate
CID 4901992
ethyl 3-(3-oxobutanoylamino)benzoate
CID 18072873

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate?
The IUPAC name of ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate (CID 22553519) is ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate.
What is the SMILES notation for ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate?
The canonical SMILES for ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate is CCOC(=O)c1cccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c1.
What is the InChIKey of ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate?
The InChIKey is FOSOMEHDSVPEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4/c1-2-31-23(30)16-7-3-8-17(15-16)25-20(28)11-6-14-27-21-18(9-4-12-24-21)26-13-5-10-19(26)22(27)29/h3-5,7-10,12-13,15H,2,6,11,14H2,1H3,(H,25,28).
What are the key properties of ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate?
ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate has a molecular weight of 418.45 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate is sourced from PubChem (CID 22553519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).