methyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate

C18H19NO5 — CID 90797762

IUPACmethyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate
SMILESCOC(=O)C1CC2CC1c1c2c(O)n(-c2ccc(OC)cc2)c1O
InChIInChI=1S/C18H19NO5/c1-23-11-5-3-10(4-6-11)19-16(20)14-9-7-12(15(14)17(19)21)13(8-9)18(22)24-2/h3-6,9,12-13,20-21H,7-8H2,1-2H3
InChIKeyBXQSJUSHOIULKS-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.66
Rot. Bonds3

About methyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate

methyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate (PubChem CID 90797762) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is methyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate
PubChem CID90797762
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Namemethyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate
SMILESCOC(=O)C1CC2CC1c1c2c(O)n(-c2ccc(OC)cc2)c1O
InChIInChI=1S/C18H19NO5/c1-23-11-5-3-10(4-6-11)19-16(20)14-9-7-12(15(14)17(19)21)13(8-9)18(22)24-2/h3-6,9,12-13,20-21H,7-8H2,1-2H3
InChIKeyBXQSJUSHOIULKS-UHFFFAOYSA-N
XLogP2.66
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate?
The IUPAC name of methyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate (CID 90797762) is methyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate.
What is the SMILES notation for methyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate?
The canonical SMILES for methyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate is COC(=O)C1CC2CC1c1c2c(O)n(-c2ccc(OC)cc2)c1O.
What is the InChIKey of methyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate?
The InChIKey is BXQSJUSHOIULKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-23-11-5-3-10(4-6-11)19-16(20)14-9-7-12(15(14)17(19)21)13(8-9)18(22)24-2/h3-6,9,12-13,20-21H,7-8H2,1-2H3.
What are the key properties of methyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate?
methyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-8-carboxylate is sourced from PubChem (CID 90797762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).