5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid

C21H25N3O5 — CID 146447865

IUPAC5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid
SMILESCOC(=O)CCC12CCC(c3ccc(-c4nnn(C)c4C(=O)O)cc3)(CC1)CO2
InChIInChI=1S/C21H25N3O5/c1-24-18(19(26)27)17(22-23-24)14-3-5-15(6-4-14)20-9-11-21(12-10-20,29-13-20)8-7-16(25)28-2/h3-6H,7-13H2,1-2H3,(H,26,27)
InChIKeyCWEWHCOJVJIHOO-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.71
Rot. Bonds6

About 5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid

5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid (PubChem CID 146447865) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid
PubChem CID146447865
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid
SMILESCOC(=O)CCC12CCC(c3ccc(-c4nnn(C)c4C(=O)O)cc3)(CC1)CO2
InChIInChI=1S/C21H25N3O5/c1-24-18(19(26)27)17(22-23-24)14-3-5-15(6-4-14)20-9-11-21(12-10-20,29-13-20)8-7-16(25)28-2/h3-6H,7-13H2,1-2H3,(H,26,27)
InChIKeyCWEWHCOJVJIHOO-UHFFFAOYSA-N
XLogP2.71
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid?
The IUPAC name of 5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid (CID 146447865) is 5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid.
What is the SMILES notation for 5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid?
The canonical SMILES for 5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid is COC(=O)CCC12CCC(c3ccc(-c4nnn(C)c4C(=O)O)cc3)(CC1)CO2.
What is the InChIKey of 5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid?
The InChIKey is CWEWHCOJVJIHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-24-18(19(26)27)17(22-23-24)14-3-5-15(6-4-14)20-9-11-21(12-10-20,29-13-20)8-7-16(25)28-2/h3-6H,7-13H2,1-2H3,(H,26,27).
What are the key properties of 5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid?
5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid has a molecular weight of 399.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(3-methoxy-3-oxopropyl)-2-oxabicyclo[2.2.2]octan-4-yl]phenyl]-3-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 146447865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).