3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid

C16H20N2O3 — CID 134336892

IUPAC3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CC(=O)N1CCN1CCCC1
InChIInChI=1S/C16H20N2O3/c19-14-11-12-5-1-2-6-13(12)15(16(20)21)18(14)10-9-17-7-3-4-8-17/h1-2,5-6,15H,3-4,7-11H2,(H,20,21)
InChIKeyPCJPDLUJLREFAT-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.29
Rot. Bonds4

About 3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid

3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid (PubChem CID 134336892) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid
PubChem CID134336892
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid
SMILESO=C(O)C1c2ccccc2CC(=O)N1CCN1CCCC1
InChIInChI=1S/C16H20N2O3/c19-14-11-12-5-1-2-6-13(12)15(16(20)21)18(14)10-9-17-7-3-4-8-17/h1-2,5-6,15H,3-4,7-11H2,(H,20,21)
InChIKeyPCJPDLUJLREFAT-UHFFFAOYSA-N
XLogP1.29
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid?
The IUPAC name of 3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid (CID 134336892) is 3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid.
What is the SMILES notation for 3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid?
The canonical SMILES for 3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid is O=C(O)C1c2ccccc2CC(=O)N1CCN1CCCC1.
What is the InChIKey of 3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid?
The InChIKey is PCJPDLUJLREFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c19-14-11-12-5-1-2-6-13(12)15(16(20)21)18(14)10-9-17-7-3-4-8-17/h1-2,5-6,15H,3-4,7-11H2,(H,20,21).
What are the key properties of 3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid?
3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-(2-pyrrolidin-1-ylethyl)-1,4-dihydroisoquinoline-1-carboxylic acid is sourced from PubChem (CID 134336892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).