13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid

C15H15NO4 — CID 118514645

IUPAC13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid
SMILESCOc1ccc2c(c1)CCCCc1c(C(=O)O)noc1-2
InChIInChI=1S/C15H15NO4/c1-19-10-6-7-11-9(8-10)4-2-3-5-12-13(15(17)18)16-20-14(11)12/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyPPKOSXNFSMKNNY-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.93
Rot. Bonds2

About 13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid

13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid (PubChem CID 118514645) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid
PubChem CID118514645
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid
SMILESCOc1ccc2c(c1)CCCCc1c(C(=O)O)noc1-2
InChIInChI=1S/C15H15NO4/c1-19-10-6-7-11-9(8-10)4-2-3-5-12-13(15(17)18)16-20-14(11)12/h6-8H,2-5H2,1H3,(H,17,18)
InChIKeyPPKOSXNFSMKNNY-UHFFFAOYSA-N
XLogP2.93
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid?
The IUPAC name of 13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid (CID 118514645) is 13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid.
What is the SMILES notation for 13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid?
The canonical SMILES for 13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid is COc1ccc2c(c1)CCCCc1c(C(=O)O)noc1-2.
What is the InChIKey of 13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid?
The InChIKey is PPKOSXNFSMKNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-19-10-6-7-11-9(8-10)4-2-3-5-12-13(15(17)18)16-20-14(11)12/h6-8H,2-5H2,1H3,(H,17,18).
What are the key properties of 13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid?
13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methoxy-3-oxa-4-azatricyclo[9.4.0.02,6]pentadeca-1(11),2(6),4,12,14-pentaene-5-carboxylic acid is sourced from PubChem (CID 118514645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).