methyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate

C17H17NO4 — CID 123255455

IUPACmethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
SMILESCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2CCC3C2)cc1
InChIInChI=1S/C17H17NO4/c1-22-17(21)9-4-6-12(7-5-9)18-15(19)13-10-2-3-11(8-10)14(13)16(18)20/h4-7,10-11,19-20H,2-3,8H2,1H3
InChIKeyGMKZLBYSOHOREX-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.04
Rot. Bonds2

About methyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate

methyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate (PubChem CID 123255455) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is methyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
PubChem CID123255455
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namemethyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate
SMILESCOC(=O)c1ccc(-n2c(O)c3c(c2O)C2CCC3C2)cc1
InChIInChI=1S/C17H17NO4/c1-22-17(21)9-4-6-12(7-5-9)18-15(19)13-10-2-3-11(8-10)14(13)16(18)20/h4-7,10-11,19-20H,2-3,8H2,1H3
InChIKeyGMKZLBYSOHOREX-UHFFFAOYSA-N
XLogP3.04
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate?
The IUPAC name of methyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate (CID 123255455) is methyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate.
What is the SMILES notation for methyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate?
The canonical SMILES for methyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate is COC(=O)c1ccc(-n2c(O)c3c(c2O)C2CCC3C2)cc1.
What is the InChIKey of methyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate?
The InChIKey is GMKZLBYSOHOREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-22-17(21)9-4-6-12(7-5-9)18-15(19)13-10-2-3-11(8-10)14(13)16(18)20/h4-7,10-11,19-20H,2-3,8H2,1H3.
What are the key properties of methyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate?
methyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate has a molecular weight of 299.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoate is sourced from PubChem (CID 123255455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).