methyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate

C18H13NO3 — CID 10968269

IUPACmethyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c(O)c3cccc1n32
InChIInChI=1S/C18H13NO3/c1-22-18(21)12-10-15-16(11-6-3-2-4-7-11)17(20)14-9-5-8-13(12)19(14)15/h2-10,20H,1H3
InChIKeyGUAHDZFYUJWKCU-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.69
Rot. Bonds2

About methyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate

methyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate (PubChem CID 10968269) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate
PubChem CID10968269
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Namemethyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate
SMILESCOC(=O)c1cc2c(-c3ccccc3)c(O)c3cccc1n32
InChIInChI=1S/C18H13NO3/c1-22-18(21)12-10-15-16(11-6-3-2-4-7-11)17(20)14-9-5-8-13(12)19(14)15/h2-10,20H,1H3
InChIKeyGUAHDZFYUJWKCU-UHFFFAOYSA-N
XLogP3.69
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate?
The IUPAC name of methyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate (CID 10968269) is methyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate.
What is the SMILES notation for methyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate?
The canonical SMILES for methyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate is COC(=O)c1cc2c(-c3ccccc3)c(O)c3cccc1n32.
What is the InChIKey of methyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate?
The InChIKey is GUAHDZFYUJWKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c1-22-18(21)12-10-15-16(11-6-3-2-4-7-11)17(20)14-9-5-8-13(12)19(14)15/h2-10,20H,1H3.
What are the key properties of methyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate?
methyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hydroxy-5-phenyl-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2-carboxylate is sourced from PubChem (CID 10968269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).