3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid

C15H16N2O4 — CID 106536236

IUPAC3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid
SMILESCOc1ccc2c(NC3(C(=O)O)CCOC3)nccc2c1
InChIInChI=1S/C15H16N2O4/c1-20-11-2-3-12-10(8-11)4-6-16-13(12)17-15(14(18)19)5-7-21-9-15/h2-4,6,8H,5,7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyJSKGNPJSCQTKLE-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.90
Rot. Bonds4

About 3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid

3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid (PubChem CID 106536236) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid
PubChem CID106536236
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid
SMILESCOc1ccc2c(NC3(C(=O)O)CCOC3)nccc2c1
InChIInChI=1S/C15H16N2O4/c1-20-11-2-3-12-10(8-11)4-6-16-13(12)17-15(14(18)19)5-7-21-9-15/h2-4,6,8H,5,7,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyJSKGNPJSCQTKLE-UHFFFAOYSA-N
XLogP1.90
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid (CID 106536236) is 3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid is COc1ccc2c(NC3(C(=O)O)CCOC3)nccc2c1.
What is the InChIKey of 3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid?
The InChIKey is JSKGNPJSCQTKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-20-11-2-3-12-10(8-11)4-6-16-13(12)17-15(14(18)19)5-7-21-9-15/h2-4,6,8H,5,7,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid?
3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 106536236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).