ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

C17H13N5O4 — CID 66505004

IUPACethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1nnc1c(=O)n(-c3cccc(O)c3)ccc12
InChIInChI=1S/C17H13N5O4/c1-2-26-17(25)12-9-18-22-13-6-7-21(10-4-3-5-11(23)8-10)16(24)14(13)19-20-15(12)22/h3-9,23H,2H2,1H3
InChIKeyDMBSAKBHLPGSHO-UHFFFAOYSA-N
MW351.32 g/mol
LogP1.31
Rot. Bonds3

About ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate

ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (PubChem CID 66505004) has the molecular formula C17H13N5O4 and a molecular weight of 351.32 g/mol. Its IUPAC name is ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
PubChem CID66505004
Molecular FormulaC17H13N5O4
Molecular Weight351.32 g/mol
Exact Mass351.10
IUPAC Nameethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
SMILESCCOC(=O)c1cnn2c1nnc1c(=O)n(-c3cccc(O)c3)ccc12
InChIInChI=1S/C17H13N5O4/c1-2-26-17(25)12-9-18-22-13-6-7-21(10-4-3-5-11(23)8-10)16(24)14(13)19-20-15(12)22/h3-9,23H,2H2,1H3
InChIKeyDMBSAKBHLPGSHO-UHFFFAOYSA-N
XLogP1.31
TPSA111.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate with MolForge

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Related Compounds

ethyl 11-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505386
methyl 11-(3-chloro-4-methylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505073
methyl 11-(4-bromophenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504991
methyl 11-(2-ethylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66504977
methyl 11-(2-methylphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505087
ethyl 11-(3,5-dichlorophenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505084
ethyl 11-(3,5-dimethoxyphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505077
ethyl 11-(4-ethoxycarbonylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 10787491
ethyl 11-(4-ethylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505211
ethyl 10-oxo-11-(4-phenoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505111
methyl 11-(4-ethoxycarbonylphenyl)-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate
CID 66505098
2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetic acid
CID 3073305

Frequently Asked Questions

What is the IUPAC name of ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The IUPAC name of ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate (CID 66505004) is ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate.
What is the SMILES notation for ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The canonical SMILES for ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is CCOC(=O)c1cnn2c1nnc1c(=O)n(-c3cccc(O)c3)ccc12.
What is the InChIKey of ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
The InChIKey is DMBSAKBHLPGSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O4/c1-2-26-17(25)12-9-18-22-13-6-7-21(10-4-3-5-11(23)8-10)16(24)14(13)19-20-15(12)22/h3-9,23H,2H2,1H3.
What are the key properties of ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate?
ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate has a molecular weight of 351.32 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-(3-hydroxyphenyl)-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaene-5-carboxylate is sourced from PubChem (CID 66505004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).