methyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate

C18H17NO5 — CID 90834263

IUPACmethyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate
SMILESCOC(=O)c1cc(-n2c(O)c3c(c2O)C2C=CC3C2)ccc1OC
InChIInChI=1S/C18H17NO5/c1-23-13-6-5-11(8-12(13)18(22)24-2)19-16(20)14-9-3-4-10(7-9)15(14)17(19)21/h3-6,8-10,20-21H,7H2,1-2H3
InChIKeyXQEFLQAXULETOE-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.82
Rot. Bonds3

About methyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate

methyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate (PubChem CID 90834263) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is methyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate
PubChem CID90834263
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Namemethyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate
SMILESCOC(=O)c1cc(-n2c(O)c3c(c2O)C2C=CC3C2)ccc1OC
InChIInChI=1S/C18H17NO5/c1-23-13-6-5-11(8-12(13)18(22)24-2)19-16(20)14-9-3-4-10(7-9)15(14)17(19)21/h3-6,8-10,20-21H,7H2,1-2H3
InChIKeyXQEFLQAXULETOE-UHFFFAOYSA-N
XLogP2.82
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate?
The IUPAC name of methyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate (CID 90834263) is methyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate.
What is the SMILES notation for methyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate?
The canonical SMILES for methyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate is COC(=O)c1cc(-n2c(O)c3c(c2O)C2C=CC3C2)ccc1OC.
What is the InChIKey of methyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate?
The InChIKey is XQEFLQAXULETOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-23-13-6-5-11(8-12(13)18(22)24-2)19-16(20)14-9-3-4-10(7-9)15(14)17(19)21/h3-6,8-10,20-21H,7H2,1-2H3.
What are the key properties of methyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate?
methyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate has a molecular weight of 327.34 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)-2-methoxybenzoate is sourced from PubChem (CID 90834263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).