1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid

C16H18N2O3 — CID 106536199

IUPAC1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(N3CCCC3(C)C(=O)O)nccc2c1
InChIInChI=1S/C16H18N2O3/c1-16(15(19)20)7-3-9-18(16)14-13-5-4-12(21-2)10-11(13)6-8-17-14/h4-6,8,10H,3,7,9H2,1-2H3,(H,19,20)
InChIKeyULOSNCFDDVZFJA-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.69
Rot. Bonds3

About 1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid

1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 106536199) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID106536199
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(N3CCCC3(C)C(=O)O)nccc2c1
InChIInChI=1S/C16H18N2O3/c1-16(15(19)20)7-3-9-18(16)14-13-5-4-12(21-2)10-11(13)6-8-17-14/h4-6,8,10H,3,7,9H2,1-2H3,(H,19,20)
InChIKeyULOSNCFDDVZFJA-UHFFFAOYSA-N
XLogP2.69
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid (CID 106536199) is 1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid is COc1ccc2c(N3CCCC3(C)C(=O)O)nccc2c1.
What is the InChIKey of 1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ULOSNCFDDVZFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-16(15(19)20)7-3-9-18(16)14-13-5-4-12(21-2)10-11(13)6-8-17-14/h4-6,8,10H,3,7,9H2,1-2H3,(H,19,20).
What are the key properties of 1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid?
1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxyisoquinolin-1-yl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106536199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).