3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid

C16H18N2O3 — CID 63147110

IUPAC3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2cc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C16H18N2O3/c1-2-16(15(20)21)7-8-18(10-16)13-9-11-5-3-4-6-12(11)14(19)17-13/h3-6,9H,2,7-8,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyBQSFVVBKGRHIPM-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.22
Rot. Bonds3

About 3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid (PubChem CID 63147110) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid
PubChem CID63147110
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2cc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C16H18N2O3/c1-2-16(15(20)21)7-8-18(10-16)13-9-11-5-3-4-6-12(11)14(19)17-13/h3-6,9H,2,7-8,10H2,1H3,(H,17,19)(H,20,21)
InChIKeyBQSFVVBKGRHIPM-UHFFFAOYSA-N
XLogP2.22
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid (CID 63147110) is 3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(c2cc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of 3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is BQSFVVBKGRHIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-2-16(15(20)21)7-8-18(10-16)13-9-11-5-3-4-6-12(11)14(19)17-13/h3-6,9H,2,7-8,10H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(1-oxo-2H-isoquinolin-3-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).