14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid

C18H25NO8 — CID 171441561

IUPAC14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid
SMILESCOC(=O)CN1CCOCCOCCOCCOc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H25NO8/c1-23-17(20)13-19-4-5-24-6-7-25-8-9-26-10-11-27-16-12-14(18(21)22)2-3-15(16)19/h2-3,12H,4-11,13H2,1H3,(H,21,22)
InChIKeyVQGPNJKBCSVNFR-UHFFFAOYSA-N
MW383.40 g/mol
LogP0.81
Rot. Bonds3

About 14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid

14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid (PubChem CID 171441561) has the molecular formula C18H25NO8 and a molecular weight of 383.40 g/mol. Its IUPAC name is 14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid.

Molecular Properties

Compound Name14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid
PubChem CID171441561
Molecular FormulaC18H25NO8
Molecular Weight383.40 g/mol
Exact Mass383.16
IUPAC Name14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid
SMILESCOC(=O)CN1CCOCCOCCOCCOc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H25NO8/c1-23-17(20)13-19-4-5-24-6-7-25-8-9-26-10-11-27-16-12-14(18(21)22)2-3-15(16)19/h2-3,12H,4-11,13H2,1H3,(H,21,22)
InChIKeyVQGPNJKBCSVNFR-UHFFFAOYSA-N
XLogP0.81
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid?
The IUPAC name of 14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid (CID 171441561) is 14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid.
What is the SMILES notation for 14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid?
The canonical SMILES for 14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid is COC(=O)CN1CCOCCOCCOCCOc2cc(C(=O)O)ccc21.
What is the InChIKey of 14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid?
The InChIKey is VQGPNJKBCSVNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO8/c1-23-17(20)13-19-4-5-24-6-7-25-8-9-26-10-11-27-16-12-14(18(21)22)2-3-15(16)19/h2-3,12H,4-11,13H2,1H3,(H,21,22).
What are the key properties of 14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid?
14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid has a molecular weight of 383.40 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2-methoxy-2-oxoethyl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-triene-18-carboxylic acid is sourced from PubChem (CID 171441561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).