4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid

C16H16N2O6 — CID 22250129

IUPAC4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
SMILESCOc1ccc2ccnc(OC3CC(C(=O)O)N(C(=O)O)C3)c2c1
InChIInChI=1S/C16H16N2O6/c1-23-10-3-2-9-4-5-17-14(12(9)6-10)24-11-7-13(15(19)20)18(8-11)16(21)22/h2-6,11,13H,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyIYOFKFUPXPOBTA-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.83
Rot. Bonds4

About 4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid

4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid (PubChem CID 22250129) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
PubChem CID22250129
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid
SMILESCOc1ccc2ccnc(OC3CC(C(=O)O)N(C(=O)O)C3)c2c1
InChIInChI=1S/C16H16N2O6/c1-23-10-3-2-9-4-5-17-14(12(9)6-10)24-11-7-13(15(19)20)18(8-11)16(21)22/h2-6,11,13H,7-8H2,1H3,(H,19,20)(H,21,22)
InChIKeyIYOFKFUPXPOBTA-UHFFFAOYSA-N
XLogP1.83
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of 4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid (CID 22250129) is 4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for 4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for 4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid is COc1ccc2ccnc(OC3CC(C(=O)O)N(C(=O)O)C3)c2c1.
What is the InChIKey of 4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The InChIKey is IYOFKFUPXPOBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-23-10-3-2-9-4-5-17-14(12(9)6-10)24-11-7-13(15(19)20)18(8-11)16(21)22/h2-6,11,13H,7-8H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid?
4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid has a molecular weight of 332.31 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxyisoquinolin-1-yl)oxypyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 22250129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).