ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate

C23H22N2O4 — CID 100769338

IUPACethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)c2cn3c4c(cccc4c2=O)CCC3)cc1
InChIInChI=1S/C23H22N2O4/c1-2-29-20(26)13-15-8-10-17(11-9-15)24-23(28)19-14-25-12-4-6-16-5-3-7-18(21(16)25)22(19)27/h3,5,7-11,14H,2,4,6,12-13H2,1H3,(H,24,28)
InChIKeyPUXPQCFVNCGRLL-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.31
Rot. Bonds5

About ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate

ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate (PubChem CID 100769338) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate
PubChem CID100769338
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Nameethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)c2cn3c4c(cccc4c2=O)CCC3)cc1
InChIInChI=1S/C23H22N2O4/c1-2-29-20(26)13-15-8-10-17(11-9-15)24-23(28)19-14-25-12-4-6-16-5-3-7-18(21(16)25)22(19)27/h3,5,7-11,14H,2,4,6,12-13H2,1H3,(H,24,28)
InChIKeyPUXPQCFVNCGRLL-UHFFFAOYSA-N
XLogP3.31
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate with MolForge

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Related Compounds

4-oxo-N-[4-(trifluoromethyl)phenyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132534
N-[4-(1-cyanocyclopropyl)phenyl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 100769355
N-[(2R)-butan-2-yl]-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132384
N-tert-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132388
N-butyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132380
N-benzyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132412
N-(5-chloro-2-methoxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132566
N-(2,4-dichlorophenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132511
(2S)-N-[4-(2-amino-2-oxoethyl)phenyl]-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100769835
N-(4-bromo-2,6-dimethylphenyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 100801650
4-oxo-N-[(1R)-1-phenylethyl]-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132427
N-(4-ethylphenyl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;N-(oxan-2-yloxy)formamide
CID 143768142

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate (CID 100769338) is ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)c2cn3c4c(cccc4c2=O)CCC3)cc1.
What is the InChIKey of ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate?
The InChIKey is PUXPQCFVNCGRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-2-29-20(26)13-15-8-10-17(11-9-15)24-23(28)19-14-25-12-4-6-16-5-3-7-18(21(16)25)22(19)27/h3,5,7-11,14H,2,4,6,12-13H2,1H3,(H,24,28).
What are the key properties of ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate?
ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate has a molecular weight of 390.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carbonyl)amino]phenyl]acetate is sourced from PubChem (CID 100769338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).